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

• ChemBase编号: 478301
• 分子式: C27H30ClN3O2
• 平均质量: 463.999
• 单一同位素质量: 463.2026549
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(Oc2ccccc2)ccc1)Cc1c(Cl)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C27H30ClN3O2/c1-2-29-27(32)26-16-22(19-31(26)18-21-10-6-7-14-25(21)28)30-17-20-9-8-13-24(15-20)33-23-11-4-3-5-12-23/h3-15,22,26,30H,2,16-19H2,1H3,(H,29,32)/t22-,26-/m0/s1
• InChIKey: VWDIORIIJULSNE-NVQXNPDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.721931
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6962712
• LogD (pH = 7.4): 3.1151958
• Log P: 4.790727
• 摩尔折射率: 132.8473 cm^3
• 极化性: 52.22488 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.08
• LOG S: -4.51
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8