3-(3-chlorobenzoyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 449377
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)c1cc(Cl)ccc1)CC2
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C17H22ClN3O2/c1-20-9-3-8-19-16(23)17(20)6-10-21(11-7-17)15(22)13-4-2-5-14(18)12-13/h2,4-5,12H,3,6-11H2,1H3,(H,19,23)
• InChIKey: RWSJVFIVHPRHSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-(3-chlorobenzoyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-(3-chlorobenzoyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.308733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2908851
• LogD (pH = 7.4): 0.4210696
• Log P: 0.9133878
• 摩尔折射率: 90.9254 cm^3
• 极化性: 34.74466 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: 0.71
• LOG S: -2.25
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1