(2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-N-(2-methoxyethyl)-4-{[(4-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 638396
• 分子式: C31H42N4O3
• 平均质量: 518.69018
• 单一同位素质量: 518.32569122
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1c2c(c(cc1)OC)cccc2)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)N(CC)CC)NCc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C31H42N4O3/c1-5-34(6-2)26-14-11-23(12-15-26)21-35-22-25(19-29(35)31(36)32-17-18-37-3)33-20-24-13-16-30(38-4)28-10-8-7-9-27(24)28/h7-16,25,29,33H,5-6,17-22H2,1-4H3,(H,32,36)/t25-,29-/m0/s1
• InChIKey: SMUARIQIVCXJBI-SVEHJYQDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-N-(2-methoxyethyl)-4-{[(4-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-N-(2-methoxyethyl)-4-{[(4-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-[4-(diethylamino)benzyl]-N-(2-methoxyethyl)-4-{[(4-methoxy-1-naphthyl)methyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.341321
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.30212212
• LogD (pH = 7.4): 1.8431805
• Log P: 3.9360769
• 摩尔折射率: 154.9358 cm^3
• 极化性: 61.127792 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.35
• LOG S: -4.34
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 8