2-(3,5-dichloro-4-methylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 591399
• 分子式: C16H18Cl2N2O2
• 平均质量: 341.23232
• 单一同位素质量: 340.07453319
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)C(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C16H18Cl2N2O2/c1-10-12(17)7-11(8-13(10)18)14(21)20-6-4-16(9-20)3-2-5-19-15(16)22/h7-8H,2-6,9H2,1H3,(H,19,22)
• InChIKey: MBMVFBVUYWSVJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dichloro-4-methylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3,5-dichloro-4-methylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3,5-dichloro-4-methylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 12.658003
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7209818
• LogD (pH = 7.4): 2.72098
• Log P: 2.720982
• 摩尔折射率: 87.2968 cm^3
• 极化性: 33.228516 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.98
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1