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

• ChemBase编号: 435050
• 分子式: C32H37N5O2S
• 平均质量: 555.73348
• 单一同位素质量: 555.26679645
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)OCc1ccccc1)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C32H37N5O2S/c1-35-16-7-17-36(19-18-35)31(38)30-20-27(40-32-33-28-10-5-6-11-29(28)34-32)22-37(30)21-24-12-14-26(15-13-24)39-23-25-8-3-2-4-9-25/h2-6,8-15,27,30H,7,16-23H2,1H3,(H,33,34)/t27-,30+/m1/s1
• InChIKey: JZKPYWHSPIQFTQ-OFSOJUDTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.436977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6250522
• LogD (pH = 7.4): 3.8703809
• Log P: 4.7820115
• 摩尔折射率: 162.0112 cm^3
• 极化性: 64.35273 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: 5
• 质子供体: 1
• Log P: 5.86
• LOG S: -5.3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 8