1-methyl-4-[1-(propan-2-yl)piperidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 859903
• 分子式: C18H34N4O
• 平均质量: 322.48876
• 单一同位素质量: 322.27326173
• SMILES: N1(CC2(N(CC1)C)CCC(=O)NCC2)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H34N4O/c1-15(2)21-10-5-16(6-11-21)22-13-12-20(3)18(14-22)7-4-17(23)19-9-8-18/h15-16H,4-14H2,1-3H3,(H,19,23)
• InChIKey: OFTQJEVTFQGWHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[1-(propan-2-yl)piperidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(1-isopropylpiperidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(1-isopropylpiperidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 极化性: 37.48653 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.852557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.4382143
• LogD (pH = 7.4): -3.7022386
• Log P: 0.12983944
• 摩尔折射率: 95.3708 cm^3

Provided by Chembridge

• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.01