N-[(3R,4S)-4-cyclopropyl-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 735622
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1c(onc1CCOC)CN1C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C1CC1
• Canonical SMILES: COCCc1noc(n1)CN1C[C@@H]([C@H](C1)NC(=O)C1CCC1)C1CC1
• InChI: InChI=1S/C18H28N4O3/c1-24-8-7-16-20-17(25-21-16)11-22-9-14(12-5-6-12)15(10-22)19-18(23)13-3-2-4-13/h12-15H,2-11H2,1H3,(H,19,23)/t14-,15+/m1/s1
• InChIKey: ALXDJQGZUJZRQF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl]cyclobutanecarboxamide
• 别名: N-((3R*,4S*)-4-cyclopropyl-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-pyrrolidinyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.952137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.005816002
• LogD (pH = 7.4): 1.1883734
• Log P: 1.2785062
• 摩尔折射率: 94.0452 cm^3
• 极化性: 36.1098 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.44
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8