(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-(2-methylpropyl)pyrrolidin-3-amine

• ChemBase编号: 437170
• 分子式: C29H39N3O3
• 平均质量: 477.63826
• 单一同位素质量: 477.29914212
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@@H](C1)NCC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCC(C)C
• InChI: InChI=1S/C29H39N3O3/c1-19(2)16-30-24-15-26(32(18-24)25-11-20-7-5-6-8-21(20)12-25)29(33)31-10-9-22-13-27(34-3)28(35-4)14-23(22)17-31/h5-8,13-14,19,24-26,30H,9-12,15-18H2,1-4H3/t24-,26-/m0/s1
• InChIKey: JKKIESWMFJWZPA-AHWVRZQESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-(2-methylpropyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methylpropyl)pyrrolidin-3-amine
• 别名: (3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-N-isobutyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31411535
• LogD (pH = 7.4): 1.2258915
• Log P: 3.9104292
• 摩尔折射率: 139.6648 cm^3
• 极化性: 54.50195 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.15
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4