2-{1-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 772056
• 分子式: C18H20N2OS
• 平均质量: 312.4292
• 单一同位素质量: 312.12963427
• SMILES: C1(C(C1)(C)C)(C(=O)N1CC(C1)c1ncccc1)c1sccc1
• Canonical SMILES: O=C(C1(CC1(C)C)c1cccs1)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C18H20N2OS/c1-17(2)12-18(17,15-7-5-9-22-15)16(21)20-10-13(11-20)14-6-3-4-8-19-14/h3-9,13H,10-12H2,1-2H3
• InChIKey: LKIZVDRWZAWMTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 2-{1-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]azetidin-3-yl}pyridine
• 别名: 2-(1-{[2,2-dimethyl-1-(2-thienyl)cyclopropyl]carbonyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9597292
• LogD (pH = 7.4): 2.9922712
• Log P: 2.9927034
• 摩尔折射率: 86.8889 cm^3
• 极化性: 33.99488 Å^3
• 极化表面积: 33.2 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: 2.46
• LOG S: -2.28
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3