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

• ChemBase编号: 471299
• 分子式: C35H46N4O3
• 平均质量: 570.76474
• 单一同位素质量: 570.35699135
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@@H](C1)NC1CCN(CC1)CCC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCCN1CCC(CC1)N[C@@H]1CN([C@@H](C1)C(=O)N1CCc2c(C1)cc(c(c2)OC)OC)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C35H46N4O3/c1-4-14-37-15-12-30(13-16-37)36-31-21-32(39(24-31)22-25-9-10-26-7-5-6-8-27(26)18-25)35(40)38-17-11-28-19-33(41-2)34(42-3)20-29(28)23-38/h5-10,18-20,30-32,36H,4,11-17,21-24H2,1-3H3/t31-,32-/m0/s1
• InChIKey: VBFUFCKWDMBORB-ACHIHNKUSA-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-(naphthalen-2-ylmethyl)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-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]-1-propylpiperidin-4-amine
• 别名: N-[(3S,5S)-5-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-1-(2-naphthylmethyl)-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): -1.5076116
• LogD (pH = 7.4): 1.102998
• Log P: 4.1734223
• 摩尔折射率: 169.3597 cm^3
• 极化性: 67.41235 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.79
• LOG S: -4.1
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 5