4-[2-(2-chloro-4-methylphenoxy)ethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 611032
• 分子式: C20H30ClN3O2
• 平均质量: 379.9241
• 单一同位素质量: 379.2026549
• SMILES: C12(N(CCN(C1)CCOc1c(cc(cc1)C)Cl)C)CCN(C(=O)CC2)C
• Canonical SMILES: Cc1ccc(c(c1)Cl)OCCN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C20H30ClN3O2/c1-16-4-5-18(17(21)14-16)26-13-12-24-11-10-23(3)20(15-24)7-6-19(25)22(2)9-8-20/h4-5,14H,6-13,15H2,1-3H3
• InChIKey: WGNPJUXFTXSEPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7847078
• LogD (pH = 7.4): 0.8848591
• Log P: 2.314842
• 摩尔折射率: 106.0472 cm^3
• 极化性: 41.398834 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.16
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4