3-[(3R,4S)-3-[1-(1H-imidazol-1-ylmethyl)cyclopropaneamido]-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid

• ChemBase编号: 375917
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)CCC(=O)O)C(C)C)(CC1)Cn1cncc1
• Canonical SMILES: OC(=O)CCN1C[C@@H]([C@H](C1)NC(=O)C1(CC1)Cn1cncc1)C(C)C
• InChI: InChI=1S/C18H28N4O3/c1-13(2)14-9-21(7-3-16(23)24)10-15(14)20-17(25)18(4-5-18)11-22-8-6-19-12-22/h6,8,12-15H,3-5,7,9-11H2,1-2H3,(H,20,25)(H,23,24)/t14-,15+/m1/s1
• InChIKey: YZIIINUPXAJKQX-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.435517
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5035584
• LogD (pH = 7.4): -1.9515653
• Log P: -1.915827
• 摩尔折射率: 93.6214 cm^3
• 极化性: 36.58657 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: 0.22
• LOG S: -3.24
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 8