9-(4-methoxy-2-methylbenzoyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 676534
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N1CCC2(N(CCN(C2)C)C)CC1)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C19H29N3O2/c1-15-13-16(24-4)5-6-17(15)18(23)22-9-7-19(8-10-22)14-20(2)11-12-21(19)3/h5-6,13H,7-12,14H2,1-4H3
• InChIKey: YOTQBEUQHGEJHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-methoxy-2-methylbenzoyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-(4-methoxy-2-methylbenzoyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-(4-methoxy-2-methylbenzoyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7727938
• LogD (pH = 7.4): -0.1699237
• Log P: 1.4246827
• 摩尔折射率: 97.825 cm^3
• 极化性: 37.452763 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.85
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2