3-[(3R,4S)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(dimethylamino)piperidin-3-yl]propanoic acid

• ChemBase编号: 642003
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C20H34N4O2/c1-23(2)18-9-10-24(13-16(18)7-8-20(25)26)14-17-12-21-19(22-17)11-15-5-3-4-6-15/h12,15-16,18H,3-11,13-14H2,1-2H3,(H,21,22)(H,25,26)/t16-,18+/m1/s1
• InChIKey: HQNFQYJLONPTBP-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(dimethylamino)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(dimethylamino)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(dimethylamino)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6152053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9579537
• LogD (pH = 7.4): -0.88438416
• Log P: -0.8153806
• 摩尔折射率: 103.3852 cm^3
• 极化性: 40.474937 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -5.04
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 8