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

• ChemBase编号: 393956
• 分子式: C29H36FN5OS
• 平均质量: 521.6924432
• 单一同位素质量: 521.26246002
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)CC1CCCCC1)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1CC1CCCCC1)Sc1nc2c([nH]1)cccc2)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C29H36FN5OS/c30-23-10-4-7-13-26(23)33-14-16-34(17-15-33)28(36)27-18-22(20-35(27)19-21-8-2-1-3-9-21)37-29-31-24-11-5-6-12-25(24)32-29/h4-7,10-13,21-22,27H,1-3,8-9,14-20H2,(H,31,32)/t22-,27+/m1/s1
• InChIKey: PRZROZITEDRMAR-AMGIVPHBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.446478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4444778
• LogD (pH = 7.4): 4.1079245
• Log P: 5.4318247
• 摩尔折射率: 147.9173 cm^3
• 极化性: 58.111897 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: 3
• 质子供体: 1
• Log P: 5.61
• LOG S: -6.88
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6