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

• ChemBase编号: 463619
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C18H29N3O2/c1-7-21-12(4)8-15(13(21)5)18(23)20-9-16(11(2)3)17(10-20)19-14(6)22/h8,11,16-17H,7,9-10H2,1-6H3,(H,19,22)/t16-,17+/m0/s1
• InChIKey: WRUPIRIQBFNERF-DLBZAZTESA-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-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.899851
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5117048
• LogD (pH = 7.4): 1.511705
• Log P: 1.511705
• 摩尔折射率: 93.1595 cm^3
• 极化性: 35.05943 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: 1.08
• LOG S: -2.45
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4