N-[(3S,4R)-1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 395957
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(cn(c(c1)C#N)CC)CN1C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cc(n(c1)CC)C#N
• InChI: InChI=1S/C17H26N4O/c1-4-6-15-11-20(12-17(15)19-13(3)22)9-14-7-16(8-18)21(5-2)10-14/h7,10,15,17H,4-6,9,11-12H2,1-3H3,(H,19,22)/t15-,17-/m1/s1
• InChIKey: IRJFLPCZDSLIRH-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.969189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8683539
• LogD (pH = 7.4): 0.9035449
• Log P: 1.6896336
• 摩尔折射率: 88.1825 cm^3
• 极化性: 33.889286 Å^3
• 极化表面积: 61.06 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: 1.28
• LOG S: -2.76
• 极化表面积: 61.06 Å^2
• 可自由旋转的化学键: 6