(3S,4S)-3,4-bis(hydroxymethyl)-N-[3-(3-methoxyphenyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 598991
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(C(=O)Nc2cc(c3cc(OC)ccc3)ccc2)C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)C(=O)Nc1cccc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C20H24N2O4/c1-26-19-7-3-5-15(9-19)14-4-2-6-18(8-14)21-20(25)22-10-16(12-23)17(11-22)13-24/h2-9,16-17,23-24H,10-13H2,1H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: HHKICSCYMYCPMV-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3,4-bis(hydroxymethyl)-N-[3-(3-methoxyphenyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3,4-bis(hydroxymethyl)-N-[3-(3-methoxyphenyl)phenyl]pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-3,4-bis(hydroxymethyl)-N-(3'-methoxybiphenyl-3-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.268319
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1598161
• LogD (pH = 7.4): 1.1598157
• Log P: 1.1598163
• 摩尔折射率: 101.1345 cm^3
• 极化性: 39.519302 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.61
• LOG S: -2.32
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5