(3S,4S)-4-cyclopropyl-1-[4-(thiophen-2-yl)butanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 627848
• 分子式: C16H21NO3S
• 平均质量: 307.40784
• 单一同位素质量: 307.12421454
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCc1sccc1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCCc1cccs1
• InChI: InChI=1S/C16H21NO3S/c18-15(5-1-3-12-4-2-8-21-12)17-9-13(11-6-7-11)14(10-17)16(19)20/h2,4,8,11,13-14H,1,3,5-7,9-10H2,(H,19,20)/t13-,14+/m0/s1
• InChIKey: UIDQWNCHZZHQRY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[4-(thiophen-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[4-(thiophen-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[4-(2-thienyl)butanoyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.896656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.771223
• LogD (pH = 7.4): 0.0050831055
• Log P: 2.4707065
• 摩尔折射率: 80.673 cm^3
• 极化性: 31.383652 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.57
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6