N-[(3S,4R)-1-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 832913
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(cn(c(c1)C#N)C)CN1C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: N#Cc1cc(cn1C)CN1C[C@H]([C@@H](C1)NC(=O)C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H26N4O/c1-15-3-5-17(6-4-15)20-13-26(12-16-9-19(10-23)25(2)11-16)14-21(20)24-22(27)18-7-8-18/h3-6,9,11,18,20-21H,7-8,12-14H2,1-2H3,(H,24,27)/t20-,21+/m0/s1
• InChIKey: KSKUZEPGWYRNLT-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-[(5-cyano-1-methylpyrrol-3-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.795011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23641825
• LogD (pH = 7.4): 2.0105417
• Log P: 2.87071
• 摩尔折射率: 106.7673 cm^3
• 极化性: 40.83911 Å^3
• 极化表面积: 61.06 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.84
• 极化表面积: 61.06 Å^2
• 可自由旋转的化学键: 5