N-[(1R,3S)-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopentyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 362116
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N[C@H]1C[C@@H](C(=O)N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N[C@@H]1CC[C@@H](C1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H31N5O3/c1-12-9-25(10-13(2)28-12)20(27)14-4-5-15(8-14)21-19(26)18-16-11-24(3)7-6-17(16)22-23-18/h12-15H,4-11H2,1-3H3,(H,21,26)(H,22,23)/t12-,13+,14-,15+/m0/s1
• InChIKey: HYTXCKWCOKFYBU-LJISPDSOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopentyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopentyl]-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-((1R*,3S*)-3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}cyclopentyl)-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.014392
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4050108
• LogD (pH = 7.4): 0.044310175
• Log P: 0.1511892
• 摩尔折射率: 107.3695 cm^3
• 极化性: 40.646206 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.85
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3