2-[(3R,4S)-3-(3-hydroxypropanamido)-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid

• ChemBase编号: 482265
• 分子式: C12H22N2O4
• 平均质量: 258.31408
• 单一同位素质量: 258.15795719
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCO)C1)C(C)C)CC(=O)O
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)CC(=O)O
• InChI: InChI=1S/C12H22N2O4/c1-8(2)9-5-14(7-12(17)18)6-10(9)13-11(16)3-4-15/h8-10,15H,3-7H2,1-2H3,(H,13,16)(H,17,18)/t9-,10+/m1/s1
• InChIKey: HBOYMUPXZSECBL-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(3-hydroxypropanamido)-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(3R,4S)-3-(3-hydroxypropanamido)-4-isopropylpyrrolidin-1-yl]acetic acid
• 别名: {(3R*,4S*)-3-[(3-hydroxypropanoyl)amino]-4-isopropyl-1-pyrrolidinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.659172
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4602907
• LogD (pH = 7.4): -3.4636598
• Log P: -3.4603498
• 摩尔折射率: 66.0005 cm^3
• 极化性: 26.042757 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.61
• LOG S: -3.94
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6