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

• ChemBase编号: 388217
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: n1c(onc1CC1CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)C1CC1
• Canonical SMILES: C1CCN2[C@H](C1)[C@@H](CCC2)CN1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C21H34N4O/c1-2-10-25-11-3-4-18(19(25)5-1)15-24-12-8-16(9-13-24)14-20-22-21(26-23-20)17-6-7-17/h16-19H,1-15H2/t18-,19+/m0/s1
• InChIKey: WPRHXTWIRMOLFN-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.404495 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4733553
• LogD (pH = 7.4): 0.051648058
• Log P: 3.208319
• 摩尔折射率: 105.4223 cm^3

Provided by Chembridge

• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.05