(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-[(naphthalen-2-ylmethyl)amino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 450924
• 分子式: C33H42N4O3
• 平均质量: 542.71158
• 单一同位素质量: 542.32569122
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1cc2c(cc1)cccc2)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C33H42N4O3/c1-2-15-36-16-12-29(13-17-36)37-22-28(35-21-25-7-9-26-5-3-4-6-27(26)18-25)20-30(37)33(38)34-14-11-24-8-10-31-32(19-24)40-23-39-31/h3-10,18-19,28-30,35H,2,11-17,20-23H2,1H3,(H,34,38)/t28-,30-/m0/s1
• InChIKey: CGXMIJAIVDYWKX-JDXGNMNLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-[(naphthalen-2-ylmethyl)amino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-[(naphthalen-2-ylmethyl)amino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2-naphthylmethyl)amino]-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.381229
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4052374
• LogD (pH = 7.4): 0.07694383
• Log P: 4.137095
• 摩尔折射率: 158.7489 cm^3
• 极化性: 63.72282 Å^3
• 极化表面积: 66.07 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: 2
• Log P: 4.96
• LOG S: -4.19
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 8