3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 366922
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)CC[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nncn1C)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H33N5O/c1-23-15-21-22-20(23)17-9-13-25(14-10-17)19(26)8-7-16-5-4-12-24-11-3-2-6-18(16)24/h15-18H,2-14H2,1H3/t16-,18+/m0/s1
• InChIKey: XOBCUHJXNOKAIQ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
• 别名: (1S,9aR)-1-{3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]-3-oxopropyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.345494
• LogD (pH = 7.4): -1.1381139
• Log P: 1.062468
• 摩尔折射率: 105.2015 cm^3
• 极化性: 39.880173 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.37
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4