(3R)-3-cyclopropyl-4,4-dimethyl-1-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 520677
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1C[C@](C(C1)(C)C)(C1CC1)O
• Canonical SMILES: Cn1nc2c(c1C(=O)N1C[C@@](C(C1)(C)C)(O)C1CC1)CCCC2
• InChI: InChI=1S/C18H27N3O2/c1-17(2)10-21(11-18(17,23)12-8-9-12)16(22)15-13-6-4-5-7-14(13)19-20(15)3/h12,23H,4-11H2,1-3H3/t18-/m1/s1
• InChIKey: KTBZOVSXRNEEOG-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-cyclopropyl-4,4-dimethyl-1-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R)-3-cyclopropyl-4,4-dimethyl-1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-ol
• 别名: (3R)-3-cyclopropyl-4,4-dimethyl-1-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.7751665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8793159
• LogD (pH = 7.4): 1.8793894
• Log P: 1.8793906
• 摩尔折射率: 100.2189 cm^3
• 极化性: 33.96891 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.1
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2