(3S,4S)-1-[2-(adamantan-1-yl)acetyl]-4-(1H-imidazol-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 640727
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CC12CC3CC(C1)CC(C2)C3)C(=O)O)c1ncc[nH]1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1[nH]ccn1)C(=O)O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H27N3O3/c24-17(9-20-6-12-3-13(7-20)5-14(4-12)8-20)23-10-15(16(11-23)19(25)26)18-21-1-2-22-18/h1-2,12-16H,3-11H2,(H,21,22)(H,25,26)/t12?,13?,14?,15-,16-,20?/m1/s1
• InChIKey: HUYGCLASCPVALY-GSTHLXFWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(adamantan-1-yl)acetyl]-4-(1H-imidazol-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[2-(adamantan-1-yl)acetyl]-4-(1H-imidazol-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(1-adamantylacetyl)-4-(1H-imidazol-2-yl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.028807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.009176644
• LogD (pH = 7.4): -0.9228265
• Log P: 0.054923344
• 摩尔折射率: 95.0757 cm^3
• 极化性: 37.288273 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.76
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4