(3S)-1-{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 686159
• 分子式: C18H31N3O4S
• 平均质量: 385.52144
• 单一同位素质量: 385.20352749
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN1C[C@H](CC1)O)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN1CC[C@@H](C1)O
• InChI: InChI=1S/C18H31N3O4S/c1-25-10-9-21-16(12-20-8-7-17(22)13-20)11-19-18(21)26(23,24)14-15-5-3-2-4-6-15/h11,15,17,22H,2-10,12-14H2,1H3/t17-/m0/s1
• InChIKey: SWBSYVYZXZJIAB-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-{[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}pyrrolidin-3-ol
• 别名: (3S)-1-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.846601
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7746549
• LogD (pH = 7.4): 0.939442
• Log P: 0.94200516
• 摩尔折射率: 101.371 cm^3
• 极化性: 40.261665 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.69
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7