1-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 587500
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCN(Cc2cnccc2)CCC1)c1sccc1
• Canonical SMILES: O=C(C1(CC1(C)C)c1cccs1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H27N3OS/c1-20(2)16-21(20,18-7-4-13-26-18)19(25)24-10-5-9-23(11-12-24)15-17-6-3-8-22-14-17/h3-4,6-8,13-14H,5,9-12,15-16H2,1-2H3
• InChIKey: BQIQEOKXQNFENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-{[2,2-dimethyl-1-(2-thienyl)cyclopropyl]carbonyl}-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.044479
• LogD (pH = 7.4): 2.5656211
• Log P: 2.8005059
• 摩尔折射率: 105.5393 cm^3
• 极化性: 41.04452 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.89
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4