1-(1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}cyclopentyl)pyrrolidine

• ChemBase编号: 713097
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c12c(noc2CCN(C(=O)C2(N3CCCC3)CCCC2)C1)c1ccccc1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-21(22(11-4-5-12-22)25-13-6-7-14-25)24-15-10-19-18(16-24)20(23-27-19)17-8-2-1-3-9-17/h1-3,8-9H,4-7,10-16H2
• InChIKey: CUCWFHMCYPWAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}cyclopentyl)pyrrolidine
• IUPAC传统名: 1-(1-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}cyclopentyl)pyrrolidine
• 别名: 3-phenyl-5-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.04381218
• LogD (pH = 7.4): 1.7079813
• Log P: 3.1504912
• 摩尔折射率: 105.7986 cm^3
• 极化性: 41.754047 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.01
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3