(3S,4S)-4-cyclopropyl-1-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 865777
• 分子式: C16H24N2O5S
• 平均质量: 356.43716
• 单一同位素质量: 356.14059288
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN1C[C@H]([C@H](C2CC2)C1)C(=O)O)C)C
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H24N2O5S/c1-17(24(2,21)22)7-12-5-6-13(23-12)8-18-9-14(11-3-4-11)15(10-18)16(19)20/h5-6,11,14-15H,3-4,7-10H2,1-2H3,(H,19,20)/t14-,15+/m0/s1
• InChIKey: SKXILBYDRDGJQV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(5-{[methyl(methylsulfonyl)amino]methyl}-2-furyl)methyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6058035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.758553
• LogD (pH = 7.4): -2.7572253
• Log P: -2.7553756
• 摩尔折射率: 88.7299 cm^3
• 极化性: 35.278164 Å^3
• 极化表面积: 91.06 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: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -4.56
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 6