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

• ChemBase编号: 712867
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: N1(C(=O)c2c(c(Cl)ccc2)C)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1cccc(c1C)Cl
• InChI: InChI=1S/C18H24ClN3O2/c1-13-14(4-3-5-15(13)19)17(24)22-11-10-21(2)18(12-22)7-6-16(23)20-9-8-18/h3-5H,6-12H2,1-2H3,(H,20,23)
• InChIKey: UUOPAKKGVMEBSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.776627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7699696
• LogD (pH = 7.4): 0.9656708
• Log P: 1.5281851
• 摩尔折射率: 95.54 cm^3
• 极化性: 36.505108 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.53
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1