(1R,9aR)-1-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 774604
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: n12c(nnc1CCCCC2)C1CCN(C[C@]2([C@@H]3N(CCC2)CCCC3)O)CC1
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)CN1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C22H37N5O/c28-22(11-6-13-26-12-5-3-7-19(22)26)17-25-15-9-18(10-16-25)21-24-23-20-8-2-1-4-14-27(20)21/h18-19,28H,1-17H2/t19-,22-/m1/s1
• InChIKey: OZSZUCOMGSFJMH-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-{[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.8309145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.97057
• LogD (pH = 7.4): -1.254065
• Log P: 1.5949048
• 摩尔折射率: 114.0551 cm^3
• 极化性: 43.614426 Å^3
• 极化表面积: 57.42 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: 1
• Log P: 1.73
• LOG S: -2.49
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 3