(2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 413490
• 分子式: C29H44N4O3
• 平均质量: 496.68466
• 单一同位素质量: 496.34134129
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1c(c(c(cc1)OC)C)C)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)N(CC)CC)NCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C29H44N4O3/c1-7-32(8-2)26-12-9-23(10-13-26)19-33-20-25(17-27(33)29(34)30-15-16-35-5)31-18-24-11-14-28(36-6)22(4)21(24)3/h9-14,25,27,31H,7-8,15-20H2,1-6H3,(H,30,34)/t25-,27-/m0/s1
• InChIKey: YIKVWXXUVNFPQC-BDYUSTAISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-[4-(diethylamino)benzyl]-4-[(4-methoxy-2,3-dimethylbenzyl)amino]-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.310155
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.38642123
• LogD (pH = 7.4): 2.0975559
• Log P: 3.973443
• 摩尔折射率: 148.568 cm^3
• 极化性: 57.117878 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.07
• LOG S: -4.11
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 8