1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 435956
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: C1(C(=O)N2C[C@]([C@@H](C2)C)(C2CCC2)O)(CC1)C(=O)N
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C14H22N2O3/c1-9-7-16(8-14(9,19)10-3-2-4-10)12(18)13(5-6-13)11(15)17/h9-10,19H,2-8H2,1H3,(H2,15,17)/t9-,14+/m1/s1
• InChIKey: FCGIJMVMOGPTFK-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methyl-1-pyrrolidinyl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.931337
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.023962377
• LogD (pH = 7.4): 0.023962252
• Log P: 0.023962379
• 摩尔折射率: 69.4068 cm^3
• 极化性: 27.412205 Å^3
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.91
• LOG S: -1.68
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 3