(3R,4R)-4-methyl-1-(1-phenylcyclopropanecarbonyl)-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 462495
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: C1(C(=O)N2C[C@]([C@@H](C2)C)(C(C)C)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C18H25NO2/c1-13(2)18(21)12-19(11-14(18)3)16(20)17(9-10-17)15-7-5-4-6-8-15/h4-8,13-14,21H,9-12H2,1-3H3/t14-,18-/m1/s1
• InChIKey: NHNWUXBVPOXNQS-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-methyl-1-(1-phenylcyclopropanecarbonyl)-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-isopropyl-4-methyl-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-[(1-phenylcyclopropyl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.951882
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7921734
• LogD (pH = 7.4): 2.7921734
• Log P: 2.7921736
• 摩尔折射率: 83.1636 cm^3
• 极化性: 32.795147 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.42
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3