3-[(3R,4S)-3-(2-methoxy-2-methylpropanamido)-4-propylpyrrolidin-1-yl]propanoic acid

• ChemBase编号: 783785
• 分子式: C15H28N2O4
• 平均质量: 300.39382
• 单一同位素质量: 300.20490739
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)CCC(=O)O)CCC)C(OC)(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C(OC)(C)C)CCC(=O)O
• InChI: InChI=1S/C15H28N2O4/c1-5-6-11-9-17(8-7-13(18)19)10-12(11)16-14(20)15(2,3)21-4/h11-12H,5-10H2,1-4H3,(H,16,20)(H,18,19)/t11-,12-/m0/s1
• InChIKey: JRRIWTFAEUTUAZ-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-(2-methoxy-2-methylpropanamido)-4-propylpyrrolidin-1-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-3-(2-methoxy-2-methylpropanamido)-4-propylpyrrolidin-1-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-3-[(2-methoxy-2-methylpropanoyl)amino]-4-propyl-1-pyrrolidinyl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.376941
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6600721
• LogD (pH = 7.4): -1.667918
• Log P: -1.658518
• 摩尔折射率: 80.0113 cm^3
• 极化性: 31.604488 Å^3
• 极化表面积: 78.87 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: 1.06
• LOG S: -2.3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8