2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 841237
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(N2C[C@@]([C@@H](C2)C)(O)C)c(cc2c(n1)CCC2)C(=O)N
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C15H21N3O2/c1-9-7-18(8-15(9,2)20)14-11(13(16)19)6-10-4-3-5-12(10)17-14/h6,9,20H,3-5,7-8H2,1-2H3,(H2,16,19)/t9-,15+/m1/s1
• InChIKey: GGFAMPVDMFROOT-PSLIRLAXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.884345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.61733097
• LogD (pH = 7.4): 1.1922418
• Log P: 1.2083167
• 摩尔折射率: 78.0925 cm^3
• 极化性: 29.002953 Å^3
• 极化表面积: 79.45 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: 2
• Log P: 0.88
• LOG S: -1.96
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 2