(3R)-N-{4-[ethyl(phenyl)carbamoyl]phenyl}-3-hydroxypyrrolidine-1-carboxamide

• ChemBase编号: 447139
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N1C[C@@H](CC1)O)Nc1ccc(C(=O)N(c2ccccc2)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)NC(=O)N1CC[C@H](C1)O)c1ccccc1
• InChI: InChI=1S/C20H23N3O3/c1-2-23(17-6-4-3-5-7-17)19(25)15-8-10-16(11-9-15)21-20(26)22-13-12-18(24)14-22/h3-11,18,24H,2,12-14H2,1H3,(H,21,26)/t18-/m1/s1
• InChIKey: SSIKOKOFCSPFEJ-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-{4-[ethyl(phenyl)carbamoyl]phenyl}-3-hydroxypyrrolidine-1-carboxamide
• IUPAC传统名: (3R)-N-{4-[ethyl(phenyl)carbamoyl]phenyl}-3-hydroxypyrrolidine-1-carboxamide
• 别名: (3R)-N-(4-{[ethyl(phenyl)amino]carbonyl}phenyl)-3-hydroxypyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.724947
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8956214
• LogD (pH = 7.4): 1.8956195
• Log P: 1.8956214
• 摩尔折射率: 101.648 cm^3
• 极化性: 38.050312 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.53
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4