N-[(3R,4S)-1-[4-(2-oxopyrrolidin-1-yl)benzoyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 608098
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)C[C@@H]([C@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C20H27N3O3/c1-13(2)17-11-22(12-18(17)21-14(3)24)20(26)15-6-8-16(9-7-15)23-10-4-5-19(23)25/h6-9,13,17-18H,4-5,10-12H2,1-3H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: RLEIYCMSKMZMIR-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[4-(2-oxopyrrolidin-1-yl)benzoyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[4-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[4-(2-oxo-1-pyrrolidinyl)benzoyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.355707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7809934
• LogD (pH = 7.4): 0.78099364
• Log P: 0.78099364
• 摩尔折射率: 99.3302 cm^3
• 极化性: 38.061184 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.22
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4