(4aS,8aR)-6-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 554581
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C19H29N5O2/c1-3-8-24-16-7-10-23(11-13(16)4-5-17(24)25)19(26)18-14-12-22(2)9-6-15(14)20-21-18/h13,16H,3-12H2,1-2H3,(H,20,21)/t13-,16+/m0/s1
• InChIKey: FJEMEFKHANABES-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.905436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5368086
• LogD (pH = 7.4): -0.12904128
• Log P: 0.038453143
• 摩尔折射率: 101.7204 cm^3
• 极化性: 38.09253 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.57
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3