3-methyl-N-[(3R,4S)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-4-(propan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 505336
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCN2C(=O)CCC2)C(C)C)onc(c1)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1onc(c1)C)CCN1CCCC1=O)C
• InChI: InChI=1S/C18H28N4O3/c1-12(2)14-10-21(7-8-22-6-4-5-17(22)23)11-15(14)19-18(24)16-9-13(3)20-25-16/h9,12,14-15H,4-8,10-11H2,1-3H3,(H,19,24)/t14-,15+/m1/s1
• InChIKey: ZFXHLQFFZVPAAH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(3R,4S)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-4-(propan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[2-(2-oxo-1-pyrrolidinyl)ethyl]-3-pyrrolidinyl}-3-methyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.590354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2340245
• LogD (pH = 7.4): -0.48815358
• Log P: 0.1137784
• 摩尔折射率: 95.2814 cm^3
• 极化性: 36.178986 Å^3
• 极化表面积: 78.68 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: 0.01
• LOG S: -3.06
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6