(2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-{[(3-methoxyphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 589863
• 分子式: C30H39N5O2
• 平均质量: 501.66296
• 单一同位素质量: 501.31037551
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1cc(OC)ccc1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: COc1cccc(c1)CN[C@@H]1CN([C@@H](C1)C(=O)NCc1cccnc1)Cc1ccc(cc1)N(CC)CC
• InChI: InChI=1S/C30H39N5O2/c1-4-34(5-2)27-13-11-23(12-14-27)21-35-22-26(32-19-24-8-6-10-28(16-24)37-3)17-29(35)30(36)33-20-25-9-7-15-31-18-25/h6-16,18,26,29,32H,4-5,17,19-22H2,1-3H3,(H,33,36)/t26-,29-/m0/s1
• InChIKey: OKMDWVGAIXDUFV-WNJJXGMVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-{[(3-methoxyphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-{[(3-methoxyphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-[4-(diethylamino)benzyl]-4-[(3-methoxybenzyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.931904
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.126745
• LogD (pH = 7.4): 1.7790434
• Log P: 3.5003765
• 摩尔折射率: 149.8978 cm^3
• 极化性: 57.917267 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.26
• LOG S: -4.28
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 8