{5-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase编号: 778871
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)CO)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: OCc1nc2c([nH]1)ccc(c2)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C22H26N4O2/c1-14-4-6-15(7-5-14)17-11-26(12-20(17)25(2)3)22(28)16-8-9-18-19(10-16)24-21(13-27)23-18/h4-10,17,20,27H,11-13H2,1-3H3,(H,23,24)/t17-,20+/m0/s1
• InChIKey: CJVQCYRKSZIXMU-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC传统名: {5-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• 别名: (5-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]carbonyl}-1H-benzimidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 10.695763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.96471983
• LogD (pH = 7.4): 0.78978795
• Log P: 1.9567084
• 摩尔折射率: 110.1215 cm^3
• 极化性: 43.151386 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.59
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4