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

• ChemBase编号: 752077
• 分子式: C30H38N4O2
• 平均质量: 486.64832
• 单一同位素质量: 486.29947648
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1cc(Oc2ccccc2)ccc1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NC)NCc1cccc(c1)Oc1ccccc1)CC
• InChI: InChI=1S/C30H38N4O2/c1-4-33(5-2)26-16-14-23(15-17-26)21-34-22-25(19-29(34)30(35)31-3)32-20-24-10-9-13-28(18-24)36-27-11-7-6-8-12-27/h6-18,25,29,32H,4-5,19-22H2,1-3H3,(H,31,35)/t25-,29-/m0/s1
• InChIKey: INQXATZUOBNLNO-SVEHJYQDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.371481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1097529
• LogD (pH = 7.4): 2.9616132
• Log P: 4.651534
• 摩尔折射率: 147.2197 cm^3
• 极化性: 57.052277 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.06
• LOG S: -4.73
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8