N-[(3S,4R)-4-(propan-2-yl)-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 508908
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)c2cc(c(cc2C)C)C)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)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C19H28N2O2/c1-11(2)17-9-21(10-18(17)20-15(6)22)19(23)16-8-13(4)12(3)7-14(16)5/h7-8,11,17-18H,9-10H2,1-6H3,(H,20,22)/t17-,18+/m0/s1
• InChIKey: VPWRFVJYJAMDBD-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(propan-2-yl)-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-isopropyl-1-(2,4,5-trimethylbenzoyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.858424
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9924781
• LogD (pH = 7.4): 2.9924784
• Log P: 2.9924784
• 摩尔折射率: 93.5796 cm^3
• 极化性: 35.50527 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.23
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3