2-[(3R,4S)-3-(3-methoxy-5-methylthiophene-2-amido)-4-propylpyrrolidin-1-yl]acetic acid

• ChemBase编号: 538394
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)O)CCC)c(cc(s1)C)OC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1sc(cc1OC)C)CC(=O)O
• InChI: InChI=1S/C16H24N2O4S/c1-4-5-11-7-18(9-14(19)20)8-12(11)17-16(21)15-13(22-3)6-10(2)23-15/h6,11-12H,4-5,7-9H2,1-3H3,(H,17,21)(H,19,20)/t11-,12-/m0/s1
• InChIKey: RCJXUTJSKCZOIR-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(3-methoxy-5-methylthiophene-2-amido)-4-propylpyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(3R,4S)-3-(3-methoxy-5-methylthiophene-2-amido)-4-propylpyrrolidin-1-yl]acetic acid
• 别名: ((3R*,4S*)-3-{[(3-methoxy-5-methyl-2-thienyl)carbonyl]amino}-4-propyl-1-pyrrolidinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.6175414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46194488
• LogD (pH = 7.4): -0.47804996
• Log P: -0.4619029
• 摩尔折射率: 88.7312 cm^3
• 极化性: 34.069534 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.31
• LOG S: -5.72
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7