1-methyl-4-(1-phenylcyclopropanecarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 699847
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)(CC1)c1ccccc1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-22-13-14-23(15-19(22)8-7-17(24)21-12-11-19)18(25)20(9-10-20)16-5-3-2-4-6-16/h2-6H,7-15H2,1H3,(H,21,24)
• InChIKey: XWWCYHYXJMAHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-phenylcyclopropanecarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(1-phenylcyclopropanecarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(1-phenylcyclopropyl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.588865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3066665
• LogD (pH = 7.4): 0.43630034
• Log P: 1.0261592
• 摩尔折射率: 97.0187 cm^3
• 极化性: 37.864098 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.46
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2