2-{[(3R,5S)-1-[(4-ethoxyphenyl)methyl]-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl}-1H-1,3-benzodiazole

• ChemBase编号: 522545
• 分子式: C31H34FN5O2S
• 平均质量: 559.6973632
• 单一同位素质量: 559.24172457
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)OCC)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CCOc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)N1CCN(CC1)c1ccccc1F)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C31H34FN5O2S/c1-2-39-23-13-11-22(12-14-23)20-37-21-24(40-31-33-26-8-4-5-9-27(26)34-31)19-29(37)30(38)36-17-15-35(16-18-36)28-10-6-3-7-25(28)32/h3-14,24,29H,2,15-21H2,1H3,(H,33,34)/t24-,29+/m1/s1
• InChIKey: JCWAMAURPBBMLR-GIGWZHCTSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,5S)-1-[(4-ethoxyphenyl)methyl]-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[(3R,5S)-1-[(4-ethoxyphenyl)methyl]-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl}-1H-1,3-benzodiazole
• 别名: 2-[((3R,5S)-1-(4-ethoxybenzyl)-5-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-3-pyrrolidinyl)thio]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 10.435705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3005407
• LogD (pH = 7.4): 4.9815197
• Log P: 5.3882084
• 摩尔折射率: 157.9967 cm^3
• 极化性: 61.741093 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.16
• LOG S: -6.74
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 6