(5S)-5-({[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 590757
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1nc2c([nH]1)c(C)c(cc2)C)Cc1ccncc1
• InChI: InChI=1S/C21H25N5O/c1-14-3-5-18-21(15(14)2)25-19(24-18)13-26(11-16-7-9-22-10-8-16)12-17-4-6-20(27)23-17/h3,5,7-10,17H,4,6,11-13H2,1-2H3,(H,23,27)(H,24,25)/t17-/m0/s1
• InChIKey: TXKNNTFQQMLFST-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-({[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: (5S)-5-({[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one
• 别名: (5S)-5-{[[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl](pyridin-4-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.070653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0363305
• LogD (pH = 7.4): 2.0572278
• Log P: 2.1163435
• 摩尔折射率: 105.3354 cm^3
• 极化性: 41.77254 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.94
• LOG S: -2.21
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6