N-[(3S,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 783033
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C22H29N3O2/c1-6-25-15(3)11-19(16(25)4)22(27)24-12-20(21(13-24)23-17(5)26)18-9-7-14(2)8-10-18/h7-11,20-21H,6,12-13H2,1-5H3,(H,23,26)/t20-,21+/m0/s1
• InChIKey: VSTSEMLHCCHBPD-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.829517
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4273424
• LogD (pH = 7.4): 2.4273427
• Log P: 2.4273427
• 摩尔折射率: 109.1461 cm^3
• 极化性: 40.886833 Å^3
• 极化表面积: 54.34 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: 2
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.95
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4