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

• ChemBase编号: 628426
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1c(noc1COC)CN1C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C1CC1
• Canonical SMILES: COCc1onc(n1)CN1C[C@@H]([C@H](C1)NC(=O)C1CCC1)C1CC1
• InChI: InChI=1S/C17H26N4O3/c1-23-10-16-19-15(20-24-16)9-21-7-13(11-5-6-11)14(8-21)18-17(22)12-3-2-4-12/h11-14H,2-10H2,1H3,(H,18,22)/t13-,14+/m1/s1
• InChIKey: HJIMNCDZKXPJOK-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.836309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5461553
• LogD (pH = 7.4): 1.0743667
• Log P: 1.0877258
• 摩尔折射率: 89.3458 cm^3
• 极化性: 34.351532 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.19
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7