(4aS,8aR)-6-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 415468
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1nc2c(n1C)ncc(C(=O)N1C[C@H]3[C@H](N(C(=O)CC3)CCC(C)C)CC1)c2
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnc2c(c1)nnn2C)C
• InChI: InChI=1S/C20H28N6O2/c1-13(2)6-9-26-17-7-8-25(12-14(17)4-5-18(26)27)20(28)15-10-16-19(21-11-15)24(3)23-22-16/h10-11,13-14,17H,4-9,12H2,1-3H3/t14-,17+/m0/s1
• InChIKey: WYKSWTOZSRCYRP-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-1-(3-methylbutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methylbutyl)-6-[(3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0089225
• LogD (pH = 7.4): 1.0089236
• Log P: 1.0089236
• 摩尔折射率: 116.7262 cm^3
• 极化性: 40.52875 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.92
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4