1-methyl-10-oxo-9-(prop-2-en-1-yl)-N-propyl-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 432170
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: N1(C(=O)NCCC)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: CCCNC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC=C)C
• InChI: InChI=1S/C17H30N4O2/c1-4-9-18-16(23)21-13-12-19(3)17(14-21)7-6-15(22)20(10-5-2)11-8-17/h5H,2,4,6-14H2,1,3H3,(H,18,23)
• InChIKey: COSIHCXDHRFDIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-10-oxo-9-(prop-2-en-1-yl)-N-propyl-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: 1-methyl-10-oxo-9-(prop-2-en-1-yl)-N-propyl-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: 9-allyl-1-methyl-10-oxo-N-propyl-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.51899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9489716
• LogD (pH = 7.4): -0.22998239
• Log P: 0.28093144
• 摩尔折射率: 91.9289 cm^3
• 极化性: 35.42612 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.2
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4