2-{[(3R,5S)-5-(4-methyl-1,4-diazepane-1-carbonyl)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]sulfanyl}-1H-1,3-benzodiazole

• ChemBase编号: 511504
• 分子式: C26H30F3N5OS
• 平均质量: 517.6095096
• 单一同位素质量: 517.21231627
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2nc3c([nH]2)cccc3)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1ccccc1C(F)(F)F)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H30F3N5OS/c1-32-11-6-12-33(14-13-32)24(35)23-15-19(36-25-30-21-9-4-5-10-22(21)31-25)17-34(23)16-18-7-2-3-8-20(18)26(27,28)29/h2-5,7-10,19,23H,6,11-17H2,1H3,(H,30,31)/t19-,23+/m1/s1
• InChIKey: YNSNHPNPIYKATP-XXBNENTESA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,5S)-5-(4-methyl-1,4-diazepane-1-carbonyl)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]sulfanyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[(3R,5S)-5-(4-methyl-1,4-diazepane-1-carbonyl)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]sulfanyl}-1H-1,3-benzodiazole
• 别名: 2-({(3R,5S)-5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}thio)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 10.436608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33840692
• LogD (pH = 7.4): 3.3354979
• Log P: 4.093058
• 摩尔折射率: 136.9091 cm^3
• 极化性: 53.130093 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.05
• LOG S: -4.57
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5