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

• ChemBase编号: 585131
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(Oc2ccccc2)ccc1)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-4-24-23(27)22-14-19(16-26(22)17(2)3)25-15-18-9-8-12-21(13-18)28-20-10-6-5-7-11-20/h5-13,17,19,22,25H,4,14-16H2,1-3H3,(H,24,27)/t19-,22-/m0/s1
• InChIKey: LHIVRPSSBYDJQR-UGKGYDQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.501095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.10602225
• LogD (pH = 7.4): 1.5408151
• Log P: 3.2355921
• 摩尔折射率: 112.5973 cm^3
• 极化性: 44.46175 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.46
• LOG S: -2.93
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6