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

• ChemBase编号: 630327
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C15H23N3O2/c1-10-8-18(9-15(10,2)20)14(19)13-11-6-4-5-7-12(11)17(3)16-13/h10,20H,4-9H2,1-3H3/t10-,15+/m1/s1
• InChIKey: LNJZLXADYRELDI-BMIGLBTASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.368728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3192936
• LogD (pH = 7.4): 1.3192965
• Log P: 1.3192966
• 摩尔折射率: 88.8884 cm^3
• 极化性: 29.185328 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.34
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 1