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

• ChemBase编号: 480829
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)O)CCC)(CC1)Cn1cncc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(CC1)Cn1cncc1)CC(=O)O
• InChI: InChI=1S/C17H26N4O3/c1-2-3-13-8-21(10-15(22)23)9-14(13)19-16(24)17(4-5-17)11-20-7-6-18-12-20/h6-7,12-14H,2-5,8-11H2,1H3,(H,19,24)(H,22,23)/t13-,14-/m0/s1
• InChIKey: ZWOKOITUIVJJOI-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6771365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5730066
• LogD (pH = 7.4): -2.0087638
• Log P: -1.976299
• 摩尔折射率: 88.9744 cm^3
• 极化性: 34.75247 Å^3
• 极化表面积: 87.46 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: 0.4
• LOG S: -4.05
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 8