methyl (2S)-1-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 368947
• 分子式: C18H31N3O5S
• 平均质量: 401.52084
• 单一同位素质量: 401.19844211
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN1[C@H](C(=O)OC)CCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN1CCC[C@H]1C(=O)OC
• InChI: InChI=1S/C18H31N3O5S/c1-14(2)7-11-27(23,24)18-19-12-15(21(18)9-10-25-3)13-20-8-5-6-16(20)17(22)26-4/h12,14,16H,5-11,13H2,1-4H3/t16-/m0/s1
• InChIKey: SXTCEKLHCMZLBU-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)-L-prolinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4176491
• LogD (pH = 7.4): 1.422114
• Log P: 1.4221712
• 摩尔折射率: 103.3293 cm^3
• 极化性: 41.16186 Å^3
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.94
• LOG S: -1.04
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 8