N-[(3S,4R)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 613850
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: n1c(c[nH]c1CC1CCCC1)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)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C23H32N4O/c1-16-7-9-19(10-8-16)21-14-27(15-22(21)25-17(2)28)13-20-12-24-23(26-20)11-18-5-3-4-6-18/h7-10,12,18,21-22H,3-6,11,13-15H2,1-2H3,(H,24,26)(H,25,28)/t21-,22+/m0/s1
• InChIKey: SLUZUYBQWXSYTE-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.257215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9977454
• LogD (pH = 7.4): 2.5620904
• Log P: 2.9548578
• 摩尔折射率: 112.1631 cm^3
• 极化性: 43.64297 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.55
• LOG S: -4.15
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6