4-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 621987
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(C(=O)N2CC3(N(CC2)C)CCN(CC3)C)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C21H31N3O2/c1-22-12-10-20(11-13-22)16-24(15-14-23(20)2)19(25)21(8-9-21)17-4-6-18(26-3)7-5-17/h4-7H,8-16H2,1-3H3
• InChIKey: FXHXTUTWGRPDDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-1,9-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): -2.30957
• LogD (pH = 7.4): -0.0755347
• Log P: 1.5267015
• 摩尔折射率: 104.1085 cm^3
• 极化性: 40.701344 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.92
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3