4-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 388762
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=c1cc(CN2CC[C@@]3([C@H](C2)CCCC3)O)c2c3n1CCCc3ccc2
• InChI: InChI=1S/C22H28N2O2/c25-20-13-17(19-8-3-5-16-6-4-11-24(20)21(16)19)14-23-12-10-22(26)9-2-1-7-18(22)15-23/h3,5,8,13,18,26H,1-2,4,6-7,9-12,14-15H2/t18-,22-/m0/s1
• InChIKey: JPOFOCNHBUILMV-AVRDEDQJSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-{[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]methyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-{[(4aS*,8aS*)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]methyl}-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

理论计算性质

JChem

• Acid pKa: 14.471879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.90408444
• LogD (pH = 7.4): 0.72503906
• Log P: 2.2543604
• 摩尔折射率: 104.1909 cm^3
• 极化性: 40.049015 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.49
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 2