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

• ChemBase编号: 402346
• 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)NCCC(=O)N(C)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCC(=O)N(C)C
• InChI: InChI=1S/C18H25N5O3/c1-21(2)16(25)6-8-19-17(26)12-4-5-15-14(10-12)20-18(22(15)3)23-9-7-13(24)11-23/h4-5,10,13,24H,6-9,11H2,1-3H3,(H,19,26)/t13-/m0/s1
• InChIKey: QBCXLCPPWQXOHZ-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.439317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19776675
• LogD (pH = 7.4): -0.039194614
• Log P: -0.036704294
• 摩尔折射率: 99.0007 cm^3
• 极化性: 38.060635 Å^3
• 极化表面积: 90.7 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: 2
• Log P: -0.95
• LOG S: -2.32
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 5