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

• ChemBase编号: 613141
• 分子式: C15H25N3O5S
• 平均质量: 359.4411
• 单一同位素质量: 359.15149192
• SMILES: S(=O)(=O)(N(Cc1oc(CN2[C@@H](C[C@H](C2)N(C)C)C(=O)O)cc1)C)C
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)CN(S(=O)(=O)C)C)N(C)C
• InChI: InChI=1S/C15H25N3O5S/c1-16(2)11-7-14(15(19)20)18(8-11)10-13-6-5-12(23-13)9-17(3)24(4,21)22/h5-6,11,14H,7-10H2,1-4H3,(H,19,20)/t11-,14+/m1/s1
• InChIKey: VRVZQQXSLJEDPX-RISCZKNCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.304683
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.538961
• LogD (pH = 7.4): -3.5179012
• Log P: -3.5167694
• 摩尔折射率: 89.6996 cm^3
• 极化性: 35.691063 Å^3
• 极化表面积: 94.3 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: 7
• 质子供体: 1
• Log P: -0.24
• LOG S: -5.0
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6