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

• ChemBase编号: 619507
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2C[C@@]3([C@@H](CC2)NCCC3)CO)c(=O)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1c[nH]c2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C20H25N3O3/c1-13-3-4-16-14(9-13)18(25)15(10-22-16)19(26)23-8-5-17-20(11-23,12-24)6-2-7-21-17/h3-4,9-10,17,21,24H,2,5-8,11-12H2,1H3,(H,22,25)/t17-,20-/m1/s1
• InChIKey: CWEVRAMAIAHRAK-YLJYHZDGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.053505
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1350684
• LogD (pH = 7.4): -0.9463512
• Log P: -0.2769175
• 摩尔折射率: 101.3096 cm^3
• 极化性: 38.15326 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 1.82
• LOG S: -3.35
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 2