[(4aS,8aR)-6-(6-methylpyridine-2-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 456832
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)c2nc(ccc2)C)C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C16H23N3O2/c1-12-4-2-5-13(18-12)15(21)19-9-6-14-16(10-19,11-20)7-3-8-17-14/h2,4-5,14,17,20H,3,6-11H2,1H3/t14-,16-/m1/s1
• InChIKey: CNPGJSQUTNHAHC-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-(6-methylpyridine-2-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-(6-methylpyridine-2-carbonyl)-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[(6-methyl-2-pyridinyl)carbonyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.0231695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3255868
• LogD (pH = 7.4): -2.4291244
• Log P: -0.12351573
• 摩尔折射率: 80.5522 cm^3
• 极化性: 31.301252 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.43
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2