4-[3-(2-chlorophenyl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 377894
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: N1(C(=O)CCc2c(Cl)cccc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-22-12-13-23(14-19(22)9-8-17(24)21-11-10-19)18(25)7-6-15-4-2-3-5-16(15)20/h2-5H,6-14H2,1H3,(H,21,24)
• InChIKey: NJXSTIPTLOCRPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-chlorophenyl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[3-(2-chlorophenyl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[3-(2-chlorophenyl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.498825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0314066
• LogD (pH = 7.4): 0.73317236
• Log P: 1.4394978
• 摩尔折射率: 99.1512 cm^3
• 极化性: 38.629906 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.34
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3