8-{[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]methyl}-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one

• ChemBase编号: 573395
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: [C@]12(CN(Cc3c4c5c(C(=O)OCc5cc3)ccc4)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc2c3c1cccc3C(=O)OC2
• InChI: InChI=1S/C22H26N2O3/c25-14-22-8-2-9-23-19(22)7-10-24(13-22)11-15-5-6-16-12-27-21(26)18-4-1-3-17(15)20(16)18/h1,3-6,19,23,25H,2,7-14H2/t19-,22-/m1/s1
• InChIKey: AYLSOZCPZGKRPC-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]methyl}-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-2-one
• IUPAC传统名: 8-{[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]methyl}-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-2-one
• 别名: 6-{[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]methyl}-1H,3H-benzo[de]isochromen-1-one

理论计算性质

JChem

• Acid pKa: 15.023995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.410608
• LogD (pH = 7.4): -1.1047933
• Log P: 1.7645216
• 摩尔折射率: 105.1906 cm^3
• 极化性: 42.16276 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.16
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3