(3S,4S)-4-(pyridin-2-yl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 615693
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)c2oc(cc2)CN2CCCC2)C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C20H23N3O4/c24-19(18-7-6-14(27-18)11-22-9-3-4-10-22)23-12-15(16(13-23)20(25)26)17-5-1-2-8-21-17/h1-2,5-8,15-16H,3-4,9-13H2,(H,25,26)/t15-,16-/m1/s1
• InChIKey: WLLBHIHYBDWWSX-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(pyridin-2-yl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-(pyridin-2-yl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-pyridin-2-yl-1-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.643753
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8845634
• LogD (pH = 7.4): -1.9402853
• Log P: -1.8593193
• 摩尔折射率: 98.8436 cm^3
• 极化性: 37.76458 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.38
• LOG S: -0.92
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5