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

• ChemBase编号: 323106
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nc2c(n1C)ccc(c1nc(no1)CCC)c2)N1C[C@H](CC1)O
• Canonical SMILES: CCCc1noc(n1)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C17H21N5O2/c1-3-4-15-19-16(24-20-15)11-5-6-14-13(9-11)18-17(21(14)2)22-8-7-12(23)10-22/h5-6,9,12,23H,3-4,7-8,10H2,1-2H3/t12-/m0/s1
• InChIKey: JBXUCBLKZFWGQE-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[1-methyl-5-(3-propyl-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-propyl-1,2,4-oxadiazol-5-yl)-1,3-benzodiazol-2-yl]pyrrolidin-3-ol
• 别名: (3S)-1-[1-methyl-5-(3-propyl-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): 2.7882943
• LogD (pH = 7.4): 3.1395004
• Log P: 3.146777
• 摩尔折射率: 102.196 cm^3
• 极化性: 35.63123 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: 1.87
• LOG S: -3.18
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 4