(3R,4R)-3-cyclobutyl-4-methyl-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-ol

• ChemBase编号: 373558
• 分子式: C19H25NO2
• 平均质量: 299.4073
• 单一同位素质量: 299.18852905
• SMILES: C1(C(=O)N2C[C@]([C@@H](C2)C)(C2CCC2)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C19H25NO2/c1-14-12-20(13-19(14,22)16-8-5-9-16)17(21)18(10-11-18)15-6-3-2-4-7-15/h2-4,6-7,14,16,22H,5,8-13H2,1H3/t14-,19+/m1/s1
• InChIKey: DDSDFOJYZLDLLC-KUHUBIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.934427
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7730162
• LogD (pH = 7.4): 2.7730162
• Log P: 2.7730165
• 摩尔折射率: 85.9624 cm^3
• 极化性: 33.907173 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: 2.54
• LOG S: -3.55
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3