(3R,4R)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-4-methyl-3-(propan-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 442664
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)NCc2ccc(cc2)OC)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C17H26N2O3/c1-12(2)17(21)11-19(10-13(17)3)16(20)18-9-14-5-7-15(22-4)8-6-14/h5-8,12-13,21H,9-11H2,1-4H3,(H,18,20)/t13-,17-/m1/s1
• InChIKey: ATMWIISDCSUQEP-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-4-methyl-3-(propan-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-3-hydroxy-3-isopropyl-N-[(4-methoxyphenyl)methyl]-4-methylpyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-3-hydroxy-3-isopropyl-N-(4-methoxybenzyl)-4-methyl-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.924022
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7794914
• LogD (pH = 7.4): 1.7794913
• Log P: 1.7794915
• 摩尔折射率: 85.8176 cm^3
• 极化性: 33.496124 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: 1.95
• LOG S: -3.1
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4