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

• ChemBase编号: 674887
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(nc2c(n1C)ccc(C(=O)N[C@H](C(=O)N)[C@H](CC)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)NC(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O)C
• InChI: InChI=1S/C19H27N5O3/c1-4-11(2)16(17(20)26)22-18(27)12-5-6-15-14(9-12)21-19(23(15)3)24-8-7-13(25)10-24/h5-6,9,11,13,16,25H,4,7-8,10H2,1-3H3,(H2,20,26)(H,22,27)/t11-,13-,16-/m0/s1
• InChIKey: NALWXZFVDVPNPA-RBOXIYTFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-2-({2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}formamido)-3-methylpentanamide
• IUPAC传统名: (2S,3S)-2-({2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazol-5-yl}formamido)-3-methylpentanamide
• 别名: N-[(1S,2S)-1-(aminocarbonyl)-2-methylbutyl]-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.431544
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0212387
• LogD (pH = 7.4): 1.1773162
• Log P: 1.1797589
• 摩尔折射率: 102.5984 cm^3
• 极化性: 39.898067 Å^3
• 极化表面积: 113.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.74
• LOG S: -2.56
• 极化表面积: 113.48 Å^2
• 可自由旋转的化学键: 6