(3R,4R)-1-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 706294
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: N1(C(=O)c2cc3c(nc2)CCC3)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C(=O)c1cnc2c(c1)CCC2
• InChI: InChI=1S/C15H20N2O2/c1-10-8-17(9-15(10,2)19)14(18)12-6-11-4-3-5-13(11)16-7-12/h6-7,10,19H,3-5,8-9H2,1-2H3/t10-,15+/m1/s1
• InChIKey: UFJVVEWVZZCRON-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylcarbonyl)-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.368807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9109211
• LogD (pH = 7.4): 0.95260704
• Log P: 0.9531674
• 摩尔折射率: 73.1438 cm^3
• 极化性: 27.852232 Å^3
• 极化表面积: 53.43 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: 0.29
• LOG S: -2.66
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 1