1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 481558
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(onc1C1CC1)[C@H]1N(C(=O)CCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C1CC1)CCc1cccnc1
• InChI: InChI=1S/C17H20N4O2/c22-15(8-5-12-3-1-9-18-11-12)21-10-2-4-14(21)17-19-16(20-23-17)13-6-7-13/h1,3,9,11,13-14H,2,4-8,10H2/t14-/m0/s1
• InChIKey: SYOBRIPIOGBOMJ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 3-{3-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-oxopropyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8820058
• LogD (pH = 7.4): 1.9733201
• Log P: 1.9746518
• 摩尔折射率: 85.2909 cm^3
• 极化性: 32.24545 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.0
• LOG S: -1.49
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5