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

• ChemBase编号: 326494
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCCC1)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C23H35N3O2/c1-24-16-17-25(2)22(18-24)12-14-26(15-13-22)21(27)23(10-4-5-11-23)19-6-8-20(28-3)9-7-19/h6-9H,4-5,10-18H2,1-3H3
• InChIKey: DKWWZFLXSXUAPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-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): -0.7814372
• LogD (pH = 7.4): 0.8216055
• Log P: 2.4158387
• 摩尔折射率: 113.3105 cm^3
• 极化性: 44.38797 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: 2.78
• LOG S: -4.38
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3