(3S)-1-(1-methyl-5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1H-1,3-benzodiazol-2-yl)pyrrolidin-3-ol

• ChemBase编号: 398554
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(nc2c(n1C)ccc(c1nc(no1)CSC)c2)N1C[C@H](CC1)O
• Canonical SMILES: CSCc1noc(n1)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C16H19N5O2S/c1-20-13-4-3-10(15-18-14(9-24-2)19-23-15)7-12(13)17-16(20)21-6-5-11(22)8-21/h3-4,7,11,22H,5-6,8-9H2,1-2H3/t11-/m0/s1
• InChIKey: SMYZMQHRFSSYLM-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-(1-methyl-5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1H-1,3-benzodiazol-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-(1-methyl-5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1,3-benzodiazol-2-yl)pyrrolidin-3-ol
• 别名: (3S)-1-(1-methyl-5-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-1H-benzimidazol-2-yl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.827527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2709937
• LogD (pH = 7.4): 2.622022
• Log P: 2.6292927
• 摩尔折射率: 105.4483 cm^3
• 极化性: 36.933704 Å^3
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.96
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 4