6-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 645411
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(c2cc(C(=O)N3C[C@@]4([C@@H](CC3)NCCC4)CO)ccc2OCC1=O)C
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C19H25N3O4/c1-21-14-9-13(3-4-15(14)26-10-17(21)24)18(25)22-8-5-16-19(11-22,12-23)6-2-7-20-16/h3-4,9,16,20,23H,2,5-8,10-12H2,1H3/t16-,19-/m1/s1
• InChIKey: BSHCNOFGIGTVQA-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-2H-1,4-benzoxazin-3-one
• 别名: 6-{[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}-4-methyl-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 15.02317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9796133
• LogD (pH = 7.4): -3.0832376
• Log P: -0.7776296
• 摩尔折射率: 96.3726 cm^3
• 极化性: 37.130604 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.09
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2