9-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 493696
• 分子式: C20H31N3OS
• 平均质量: 361.54464
• 单一同位素质量: 361.21878363
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCC2(N(CCN(C2)C)C)CC1)c1sccc1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)C1(CC1(C)C)c1cccs1)C
• InChI: InChI=1S/C20H31N3OS/c1-18(2)14-20(18,16-6-5-13-25-16)17(24)23-9-7-19(8-10-23)15-21(3)11-12-22(19)4/h5-6,13H,7-12,14-15H2,1-4H3
• InChIKey: SXXXRTPWRANJFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-{[2,2-dimethyl-1-(2-thienyl)cyclopropyl]carbonyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0129554
• LogD (pH = 7.4): 0.590087
• Log P: 2.1843202
• 摩尔折射率: 103.5589 cm^3
• 极化性: 40.51647 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.92
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2