(4aS,8aR)-4a-(hydroxymethyl)-N-[3-(trifluoromethyl)phenyl]-decahydro-1,6-naphthyridine-6-carboxamide

• ChemBase编号: 334848
• 分子式: C17H22F3N3O2
• 平均质量: 357.3706896
• 单一同位素质量: 357.16641162
• SMILES: C(=O)(N1C[C@@]2([C@H](NCCC2)CC1)CO)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H22F3N3O2/c18-17(19,20)12-3-1-4-13(9-12)22-15(25)23-8-5-14-16(10-23,11-24)6-2-7-21-14/h1,3-4,9,14,21,24H,2,5-8,10-11H2,(H,22,25)/t14-,16-/m1/s1
• InChIKey: ISRNTIABUCESHD-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-4a-(hydroxymethyl)-N-[3-(trifluoromethyl)phenyl]-decahydro-1,6-naphthyridine-6-carboxamide
• IUPAC传统名: (4aS,8aR)-4a-(hydroxymethyl)-N-[3-(trifluoromethyl)phenyl]-octahydro-1,6-naphthyridine-6-carboxamide
• 别名: (4aS*,8aR*)-4a-(hydroxymethyl)-N-[3-(trifluoromethyl)phenyl]octahydro-1,6-naphthyridine-6(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.160999
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.6936692
• LogD (pH = 7.4): -0.7972484
• Log P: 1.5083092
• 摩尔折射率: 88.9246 cm^3
• 极化性: 32.892765 Å^3
• 极化表面积: 64.6 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: 3
• 质子供体: 3
• Log P: 2.05
• LOG S: -3.56
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 2