(4aS,8aR)-N-(2-ethoxyphenyl)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridine-6-carboxamide

• ChemBase编号: 423142
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(N1C[C@@]2([C@H](NCCC2)CC1)CO)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)N1CC[C@@H]2[C@](C1)(CO)CCCN2
• InChI: InChI=1S/C18H27N3O3/c1-2-24-15-7-4-3-6-14(15)20-17(23)21-11-8-16-18(12-21,13-22)9-5-10-19-16/h3-4,6-7,16,19,22H,2,5,8-13H2,1H3,(H,20,23)/t16-,18-/m1/s1
• InChIKey: XMOBWTYCKMECOJ-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-N-(2-ethoxyphenyl)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridine-6-carboxamide
• IUPAC传统名: (4aS,8aR)-N-(2-ethoxyphenyl)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridine-6-carboxamide
• 别名: (4aS*,8aR*)-N-(2-ethoxyphenyl)-4a-(hydroxymethyl)octahydro-1,6-naphthyridine-6(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8788805
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3723712
• LogD (pH = 7.4): -1.4758735
• Log P: 0.8295974
• 摩尔折射率: 94.1627 cm^3
• 极化性: 36.131176 Å^3
• 极化表面积: 73.83 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: 4
• 质子供体: 3
• Log P: 1.1
• LOG S: -2.57
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4