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

• ChemBase编号: 650640
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)C(C)C)C(=O)CCc1cc(c(cc1)C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H30N2O2/c1-13(2)18-11-22(12-19(18)21-16(5)23)20(24)9-8-17-7-6-14(3)15(4)10-17/h6-7,10,13,18-19H,8-9,11-12H2,1-5H3,(H,21,23)/t18-,19+/m0/s1
• InChIKey: GDDKCWSQCPYABR-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.806689
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.903791
• LogD (pH = 7.4): 2.903791
• Log P: 2.903791
• 摩尔折射率: 97.1908 cm^3
• 极化性: 37.642643 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.24
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5