N-[(3S,4R)-1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 656906
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(n(cnc1)C1CCCCC1)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C23H32N4O/c1-17-8-10-19(11-9-17)22-14-26(15-23(22)25-18(2)28)13-21-12-24-16-27(21)20-6-4-3-5-7-20/h8-12,16,20,22-23H,3-7,13-15H2,1-2H3,(H,25,28)/t22-,23+/m0/s1
• InChIKey: XWHOUZFBQVYPEX-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.726892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5456448
• LogD (pH = 7.4): 2.1762033
• Log P: 2.835734
• 摩尔折射率: 112.8567 cm^3
• 极化性: 43.639515 Å^3
• 极化表面积: 50.16 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: 2.75
• LOG S: -4.32
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5