1-cyclopentyl-4-({[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}methyl)pyrrolidin-2-one

• ChemBase编号: 614155
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(noc1c1cnc(NCC2CN(C(=O)C2)C2CCCC2)cc1)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CNc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C20H25N5O2/c26-18-9-13(12-25(18)16-3-1-2-4-16)10-21-17-8-7-15(11-22-17)20-23-19(24-27-20)14-5-6-14/h7-8,11,13-14,16H,1-6,9-10,12H2,(H,21,22)
• InChIKey: BJBULIHKEKWCDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-({[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-({[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}methyl)pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-({[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino}methyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3802943
• LogD (pH = 7.4): 2.502424
• Log P: 2.504239
• 摩尔折射率: 113.7577 cm^3
• 极化性: 38.856636 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.96
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6