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

• ChemBase编号: 504856
• 分子式: C28H37N5O4S
• 平均质量: 539.68948
• 单一同位素质量: 539.25662569
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(Cc2cc(c(c(c2)OC)OC)OC)C1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: COc1cc(CN2C[C@@H](C[C@H]2C(=O)N2CCCN(CC2)C)Sc2nc3c([nH]2)cccc3)cc(c1OC)OC
• InChI: InChI=1S/C28H37N5O4S/c1-31-10-7-11-32(13-12-31)27(34)23-16-20(38-28-29-21-8-5-6-9-22(21)30-28)18-33(23)17-19-14-24(35-2)26(37-4)25(15-19)36-3/h5-6,8-9,14-15,20,23H,7,10-13,16-18H2,1-4H3,(H,29,30)/t20-,23+/m1/s1
• InChIKey: XQWHNKCIPIPORT-OFNKIYASSA-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-[(3,4,5-trimethoxyphenyl)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-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl}-1H-1,3-benzodiazole
• 别名: 2-{[(3R,5S)-5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-1-(3,4,5-trimethoxybenzyl)-3-pyrrolidinyl]thio}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 10.4366045
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0062077
• LogD (pH = 7.4): 1.9863367
• Log P: 2.7421956
• 摩尔折射率: 150.325 cm^3
• 极化性: 59.760857 Å^3
• 极化表面积: 83.16 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: 7
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.2
• 极化表面积: 83.16 Å^2
• 可自由旋转的化学键: 5