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

• ChemBase编号: 694416
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)c2cc(OC(C)C)ccc2)C[C@@H]([C@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C19H28N2O3/c1-5-7-16-11-21(12-18(16)20-14(4)22)19(23)15-8-6-9-17(10-15)24-13(2)3/h6,8-10,13,16,18H,5,7,11-12H2,1-4H3,(H,20,22)/t16-,18-/m0/s1
• InChIKey: VJQKKGBBROXGRE-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[3-(propan-2-yloxy)benzoyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-(3-isopropoxybenzoyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-[(3R*,4S*)-1-(3-isopropoxybenzoyl)-4-propyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.254666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2254753
• LogD (pH = 7.4): 2.2254755
• Log P: 2.2254755
• 摩尔折射率: 94.139 cm^3
• 极化性: 36.41635 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.56
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6