1-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 676396
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: C1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)(CC1)C(=O)N
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C15H24N4O3/c1-18-8-9-19(13(22)15(4-5-15)12(16)21)10-14(18)3-2-11(20)17-7-6-14/h2-10H2,1H3,(H2,16,21)(H,17,20)
• InChIKey: LQLCZWMTJFXXAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-[(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)carbonyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.521157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0681043
• LogD (pH = 7.4): -2.3227053
• Log P: -1.7228948
• 摩尔折射率: 80.4631 cm^3
• 极化性: 31.386995 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -2.55
• LOG S: -0.58
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2