1-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 622809
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCC(C(=O)N2CCCC2)CC1)c1sccc1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C(=O)C1(CC1(C)C)c1cccs1
• InChI: InChI=1S/C20H28N2O2S/c1-19(2)14-20(19,16-6-5-13-25-16)18(24)22-11-7-15(8-12-22)17(23)21-9-3-4-10-21/h5-6,13,15H,3-4,7-12,14H2,1-2H3
• InChIKey: KAZHOBCALFMFDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1-{[2,2-dimethyl-1-(2-thienyl)cyclopropyl]carbonyl}-4-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.505943
• LogD (pH = 7.4): 2.5059435
• Log P: 2.5059435
• 摩尔折射率: 99.7066 cm^3
• 极化性: 38.68393 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.27
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3