(1R,9aR)-1-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 512561
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: n1c(onc1CC1CCN(C[C@]2([C@@H]3N(CCC2)CCCC3)O)CC1)C1CC1
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)CN1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C21H34N4O2/c26-21(9-3-11-25-10-2-1-4-18(21)25)15-24-12-7-16(8-13-24)14-19-22-20(27-23-19)17-5-6-17/h16-18,26H,1-15H2/t18-,21-/m1/s1
• InChIKey: VDYCVMFHEDSDTD-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.831182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.531228
• LogD (pH = 7.4): -0.774675
• Log P: 2.2504168
• 摩尔折射率: 106.6642 cm^3
• 极化性: 41.031776 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.88
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5