2-[(3S,4R)-3-cyclopropyl-4-(5-phenylpentanamido)pyrrolidin-1-yl]acetic acid

• ChemBase编号: 392653
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCCCc2ccccc2)C1)C1CC1)CC(=O)O
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)O)CCCCc1ccccc1
• InChI: InChI=1S/C20H28N2O3/c23-19(9-5-4-8-15-6-2-1-3-7-15)21-18-13-22(14-20(24)25)12-17(18)16-10-11-16/h1-3,6-7,16-18H,4-5,8-14H2,(H,21,23)(H,24,25)/t17-,18+/m1/s1
• InChIKey: PNNJBSJHRITDAN-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-cyclopropyl-4-(5-phenylpentanamido)pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(3S,4R)-3-cyclopropyl-4-(5-phenylpentanamido)pyrrolidin-1-yl]acetic acid
• 别名: {(3S*,4R*)-3-cyclopropyl-4-[(5-phenylpentanoyl)amino]-1-pyrrolidinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.6010895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17568687
• LogD (pH = 7.4): -0.17965128
• Log P: -0.17575018
• 摩尔折射率: 96.3216 cm^3
• 极化性: 37.823307 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -6.26
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 9