1-[(4aS,8aS)-7-(2,6-dimethylpyridine-4-carbonyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 715559
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)c2cc(nc(c2)C)C)C[C@H]2[C@@](CC1)(CCN(C2)C(=O)C)O
• Canonical SMILES: CC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1cc(C)nc(c1)C)O
• InChI: InChI=1S/C18H25N3O3/c1-12-8-15(9-13(2)19-12)17(23)21-7-5-18(24)4-6-20(14(3)22)10-16(18)11-21/h8-9,16,24H,4-7,10-11H2,1-3H3/t16-,18-/m0/s1
• InChIKey: XNJZHPKDMDGMQM-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-7-(2,6-dimethylpyridine-4-carbonyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-7-(2,6-dimethylpyridine-4-carbonyl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aS*,8aS*)-2-acetyl-7-(2,6-dimethylisonicotinoyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.387169
• LogD (pH = 7.4): -1.3150692
• Log P: -1.3140658
• 摩尔折射率: 90.4485 cm^3
• 极化性: 34.61081 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.37
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 1