2-(1-{1-phenylspiro[2.4]heptane-1-carbonyl}azetidin-3-yl)pyridine

• ChemBase编号: 383993
• 分子式: C22H24N2O
• 平均质量: 332.43876
• 单一同位素质量: 332.1888634
• SMILES: C1(C2(C1)CCCC2)(C(=O)N1CC(C1)c1ncccc1)c1ccccc1
• Canonical SMILES: O=C(C1(CC21CCCC2)c1ccccc1)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C22H24N2O/c25-20(24-14-17(15-24)19-10-4-7-13-23-19)22(18-8-2-1-3-9-18)16-21(22)11-5-6-12-21/h1-4,7-10,13,17H,5-6,11-12,14-16H2
• InChIKey: ARGDRJHISJYBOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-phenylspiro[2.4]heptane-1-carbonyl}azetidin-3-yl)pyridine
• IUPAC传统名: 2-(1-{1-phenylspiro[2.4]heptane-1-carbonyl}azetidin-3-yl)pyridine
• 别名: 2-{1-[(1-phenylspiro[2.4]hept-1-yl)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): 3.472259
• LogD (pH = 7.4): 3.504801
• Log P: 3.5052335
• 摩尔折射率: 97.3988 cm^3
• 极化性: 38.31319 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: 3.26
• LOG S: -3.11
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3