5-({2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}formamido)pentanoic acid

• ChemBase编号: 651396
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCCCC(=O)O)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCCCC(=O)O
• InChI: InChI=1S/C18H24N4O4/c1-21-15-6-5-12(17(26)19-8-3-2-4-16(24)25)10-14(15)20-18(21)22-9-7-13(23)11-22/h5-6,10,13,23H,2-4,7-9,11H2,1H3,(H,19,26)(H,24,25)/t13-/m0/s1
• InChIKey: XBWGGXPWYCJXFN-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}formamido)pentanoic acid
• IUPAC传统名: 5-({2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazol-5-yl}formamido)pentanoic acid
• 别名: 5-[({2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazol-5-yl}carbonyl)amino]pentanoic acid

理论计算性质

JChem

• Acid pKa: 4.105238
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.3871424
• LogD (pH = 7.4): -1.9551929
• Log P: -0.1431112
• 摩尔折射率: 96.7411 cm^3
• 极化性: 37.37983 Å^3
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.03
• LOG S: -3.16
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 7