(3S,5S)-1-benzyl-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}pyrrolidin-3-amine

• ChemBase编号: 339876
• 分子式: C33H43N3O3
• 平均质量: 529.71282
• 单一同位素质量: 529.33044225
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@@H](C1)NCC1=CC[C@@H]2C([C@H]1C2)(C)C)Cc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C33H43N3O3/c1-33(2)26-11-10-24(28(33)16-26)18-34-27-17-29(36(21-27)19-22-8-6-5-7-9-22)32(37)35-13-12-23-14-30(38-3)31(39-4)15-25(23)20-35/h5-10,14-15,26-29,34H,11-13,16-21H2,1-4H3/t26-,27-,28-,29-/m0/s1
• InChIKey: WPORJQVRJLXQQW-DZUOILHNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-benzyl-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-1-benzyl-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}pyrrolidin-3-amine
• 别名: (3S,5S)-1-benzyl-5-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-N-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.990919
• LogD (pH = 7.4): 2.2853434
• Log P: 4.3172765
• 摩尔折射率: 156.4215 cm^3
• 极化性: 61.062157 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.63
• LOG S: -4.89
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6