2-{[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]methyl}-6,8-dimethyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 327913
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c12c([nH]c(cc1=O)CN1C[C@H]3[C@@](CC1)(CCNC3)O)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(=O)cc([nH]2)CN1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C20H27N3O2/c1-13-7-14(2)19-17(8-13)18(24)9-16(22-19)12-23-6-4-20(25)3-5-21-10-15(20)11-23/h7-9,15,21,25H,3-6,10-12H2,1-2H3,(H,22,24)/t15-,20-/m0/s1
• InChIKey: GXYLRBGDDPRDQA-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]methyl}-6,8-dimethyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-{[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-yl]methyl}-6,8-dimethyl-1H-quinolin-4-one
• 别名: 2-{[(4aS*,8aS*)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]methyl}-6,8-dimethylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.538817
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6608129
• LogD (pH = 7.4): -0.7323042
• Log P: 1.2914076
• 摩尔折射率: 103.1174 cm^3
• 极化性: 38.388165 Å^3
• 极化表面积: 64.6 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: 3.22
• LOG S: -3.43
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 2