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

• ChemBase编号: 688370
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCC(=O)NC(C)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCC(=O)NC(C)C
• InChI: InChI=1S/C18H25N5O3/c1-11(2)20-16(25)9-19-17(26)12-4-5-15-14(8-12)21-18(22(15)3)23-7-6-13(24)10-23/h4-5,8,11,13,24H,6-7,9-10H2,1-3H3,(H,19,26)(H,20,25)/t13-/m0/s1
• InChIKey: FCCLZSCGZQHTPL-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.296147
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.11672719
• LogD (pH = 7.4): 0.27353325
• Log P: 0.2759899
• 摩尔折射率: 98.572 cm^3
• 极化性: 38.060596 Å^3
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.23
• LOG S: -2.93
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 5