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

• ChemBase编号: 494081
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCc2cscc2)C1)C(C)C)CC(=O)O
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)CC(=O)O)CCc1cscc1
• InChI: InChI=1S/C16H24N2O3S/c1-11(2)13-7-18(9-16(20)21)8-14(13)17-15(19)4-3-12-5-6-22-10-12/h5-6,10-11,13-14H,3-4,7-9H2,1-2H3,(H,17,19)(H,20,21)/t13-,14+/m1/s1
• InChIKey: AQNLFPMHWNROFS-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.719613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.82044905
• LogD (pH = 7.4): -0.8238109
• Log P: -0.82050294
• 摩尔折射率: 86.0276 cm^3
• 极化性: 33.628727 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -5.46
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7