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

• ChemBase编号: 523766
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)c2oc(cc2)CN2CCCC2)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(o1)CN1CCCC1)C
• InChI: InChI=1S/C18H26N2O4/c1-12(2)14-10-20(11-15(14)18(22)23)17(21)16-6-5-13(24-16)9-19-7-3-4-8-19/h5-6,12,14-15H,3-4,7-11H2,1-2H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: FKHBPDLHJUTREI-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0604925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2331688
• LogD (pH = 7.4): -1.3181618
• Log P: -1.227467
• 摩尔折射率: 90.53 cm^3
• 极化性: 34.593853 Å^3
• 极化表面积: 73.99 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.79
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5