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

• ChemBase编号: 454275
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(nc(on1)C)N1C[C@@H]([C@@H](NC(=O)C2(COC)CCC2)C1)C1CC1
• Canonical SMILES: COCC1(CCC1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1noc(n1)C
• InChI: InChI=1S/C17H26N4O3/c1-11-18-16(20-24-11)21-8-13(12-4-5-12)14(9-21)19-15(22)17(10-23-2)6-3-7-17/h12-14H,3-10H2,1-2H3,(H,19,22)/t13-,14+/m1/s1
• InChIKey: BQSAVMXMYBQYDO-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.902696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4211487
• LogD (pH = 7.4): 1.4211508
• Log P: 1.4211508
• 摩尔折射率: 90.2405 cm^3
• 极化性: 33.90296 Å^3
• 极化表面积: 80.49 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: -0.41
• LOG S: -2.6
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6