(3R,4R)-3-cyclobutyl-4-methyl-1-(1,3,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 727657
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1c(C)c2c(n1C)c(C)ccc2
• InChI: InChI=1S/C21H28N2O2/c1-13-7-5-10-17-15(3)19(22(4)18(13)17)20(24)23-11-14(2)21(25,12-23)16-8-6-9-16/h5,7,10,14,16,25H,6,8-9,11-12H2,1-4H3/t14-,21+/m1/s1
• InChIKey: SSILJODMKGUCKH-SZNDQCEHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-(1,3,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-(1,3,7-trimethylindole-2-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[(1,3,7-trimethyl-1H-indol-2-yl)carbonyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.933772
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4268582
• LogD (pH = 7.4): 3.4268582
• Log P: 3.4268582
• 摩尔折射率: 100.5808 cm^3
• 极化性: 39.405052 Å^3
• 极化表面积: 45.47 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: 2
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.51
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 2