(3R,4R)-3-cyclobutyl-3-hydroxy-N-[(4-methoxyphenyl)methyl]-4-methylpyrrolidine-1-carboxamide

• ChemBase编号: 705815
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)NCc2ccc(cc2)OC)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C18H26N2O3/c1-13-11-20(12-18(13,22)15-4-3-5-15)17(21)19-10-14-6-8-16(23-2)9-7-14/h6-9,13,15,22H,3-5,10-12H2,1-2H3,(H,19,21)/t13-,18+/m1/s1
• InChIKey: SCHFJITZXCNIIQ-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-3-hydroxy-N-[(4-methoxyphenyl)methyl]-4-methylpyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-3-cyclobutyl-3-hydroxy-N-[(4-methoxyphenyl)methyl]-4-methylpyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-3-cyclobutyl-3-hydroxy-N-(4-methoxybenzyl)-4-methyl-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.90427
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7603341
• LogD (pH = 7.4): 1.7603341
• Log P: 1.7603343
• 摩尔折射率: 88.6164 cm^3
• 极化性: 34.610565 Å^3
• 极化表面积: 61.8 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: 2.0
• LOG S: -3.23
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4