(5S)-5-[({[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}(pyridin-3-ylmethyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 710378
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1nc2c(n1C(C)C)cccc2)Cc1cccnc1
• InChI: InChI=1S/C22H27N5O/c1-16(2)27-20-8-4-3-7-19(20)25-21(27)15-26(13-17-6-5-11-23-12-17)14-18-9-10-22(28)24-18/h3-8,11-12,16,18H,9-10,13-15H2,1-2H3,(H,24,28)/t18-/m0/s1
• InChIKey: GZZTVOIVRORZDH-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[({[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}(pyridin-3-ylmethyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-({[(1-isopropyl-1,3-benzodiazol-2-yl)methyl](pyridin-3-ylmethyl)amino}methyl)pyrrolidin-2-one
• 别名: (5S)-5-{[[(1-isopropyl-1H-benzimidazol-2-yl)methyl](pyridin-3-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.327407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1467127
• LogD (pH = 7.4): 2.0460808
• Log P: 2.0865598
• 摩尔折射率: 109.3171 cm^3
• 极化性: 43.695843 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.27
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7