2-[(3R,4S)-3-[4-(2-methyl-1H-imidazol-1-yl)butanamido]-4-propylpyrrolidin-1-yl]acetic acid

• ChemBase编号: 784963
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: N1(C[C@H](NC(=O)CCCn2c(ncc2)C)[C@H](C1)CCC)CC(=O)O
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCCn1ccnc1C)CC(=O)O
• InChI: InChI=1S/C17H28N4O3/c1-3-5-14-10-20(12-17(23)24)11-15(14)19-16(22)6-4-8-21-9-7-18-13(21)2/h7,9,14-15H,3-6,8,10-12H2,1-2H3,(H,19,22)(H,23,24)/t14-,15-/m0/s1
• InChIKey: SOQQOPNLBYPVLX-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-[4-(2-methyl-1H-imidazol-1-yl)butanamido]-4-propylpyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(3R,4S)-3-[4-(2-methylimidazol-1-yl)butanamido]-4-propylpyrrolidin-1-yl]acetic acid
• 别名: ((3R*,4S*)-3-{[4-(2-methyl-1H-imidazol-1-yl)butanoyl]amino}-4-propyl-1-pyrrolidinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.7353694
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2855515
• LogD (pH = 7.4): -2.4268548
• Log P: -2.2710476
• 摩尔折射率: 90.8968 cm^3
• 极化性: 35.39564 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -4.32
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 9