(2S,4R)-4-amino-N-ethyl-1-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 786593
• 分子式: C15H26N4O4S
• 平均质量: 358.45634
• 单一同位素质量: 358.16747633
• SMILES: S(=O)(=O)(N(Cc1oc(CN2[C@H](C(=O)NCC)C[C@H](C2)N)cc1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)CN(S(=O)(=O)C)C)N
• InChI: InChI=1S/C15H26N4O4S/c1-4-17-15(20)14-7-11(16)8-19(14)10-13-6-5-12(23-13)9-18(2)24(3,21)22/h5-6,11,14H,4,7-10,16H2,1-3H3,(H,17,20)/t11-,14+/m1/s1
• InChIKey: KYDIOKLOLAZTCH-RISCZKNCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.773031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.867331
• LogD (pH = 7.4): -3.7658572
• Log P: -1.8270807
• 摩尔折射率: 91.0978 cm^3
• 极化性: 36.35638 Å^3
• 极化表面积: 108.88 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: 2
• Log P: -1.2
• LOG S: -2.1
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 6