N-[(3S,5S)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]-1-propylpiperidin-4-amine

• ChemBase编号: 635566
• 分子式: C33H46N4O3
• 平均质量: 546.74334
• 单一同位素质量: 546.35699135
• SMILES: N1(C(=O)[C@H]2N(C[C@H](C2)NC2CCN(CC2)CCC)C/C=C/c2ccccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: CCCN1CCC(CC1)N[C@@H]1CN([C@@H](C1)C(=O)N1CCc2c(C1)cc(c(c2)OC)OC)C/C=C/c1ccccc1
• InChI: InChI=1S/C33H46N4O3/c1-4-15-35-17-13-28(14-18-35)34-29-22-30(36(24-29)16-8-11-25-9-6-5-7-10-25)33(38)37-19-12-26-20-31(39-2)32(40-3)21-27(26)23-37/h5-11,20-21,28-30,34H,4,12-19,22-24H2,1-3H3/b11-8+/t29-,30-/m0/s1
• InChIKey: CEEWFKUFESEHSK-HERSFQOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]-1-propylpiperidin-4-amine
• IUPAC传统名: N-[(3S,5S)-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]-1-propylpiperidin-4-amine
• 别名: N-{(3S,5S)-5-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-1-[(2E)-3-phenyl-2-propen-1-yl]-3-pyrrolidinyl}-1-propyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7019371
• LogD (pH = 7.4): 0.80109304
• Log P: 3.7938614
• 摩尔折射率: 163.2281 cm^3
• 极化性: 63.39776 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.24
• LOG S: -3.62
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 6