(2S,4R)-1-[(3-chlorophenyl)methyl]-N,N-diethyl-4-{[(2-hydroxyphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 402765
• 分子式: C23H30ClN3O2
• 平均质量: 415.9562
• 单一同位素质量: 415.2026549
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NCc1c(O)cccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1ccccc1O)CC
• InChI: InChI=1S/C23H30ClN3O2/c1-3-26(4-2)23(29)21-13-20(25-14-18-9-5-6-11-22(18)28)16-27(21)15-17-8-7-10-19(24)12-17/h5-12,20-21,25,28H,3-4,13-16H2,1-2H3/t20-,21+/m1/s1
• InChIKey: PKDHLXLFRINCEW-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.313972
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40287822
• LogD (pH = 7.4): 1.6547061
• Log P: 2.4947124
• 摩尔折射率: 118.2327 cm^3
• 极化性: 46.172222 Å^3
• 极化表面积: 55.81 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: 4.27
• LOG S: -2.62
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6