(1S,9R)-11-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 643879
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: n12c([C@@H]3CN(C[C@]4([C@@H]5N(CCC4)CCCC5)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(C[C@@H]2C1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H31N3O2/c25-20-7-3-5-18-17-11-16(13-24(18)20)12-22(14-17)15-21(26)8-4-10-23-9-2-1-6-19(21)23/h3,5,7,16-17,19,26H,1-2,4,6,8-15H2/t16?,17?,19-,21-/m1/s1
• InChIKey: YBAOCOYROOPYBH-QIBIFGARSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5R)-3-{[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• Acid pKa: 13.830954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.790426
• LogD (pH = 7.4): -2.129313
• Log P: 0.7312033
• 摩尔折射率: 105.4474 cm^3
• 极化性: 40.16103 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 1.63
• LOG S: -3.2
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 2