2-methyl-5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 360477
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C20H23N5OS/c1-13-22-18-5-3-15(6-19(18)23-13)20(26)25-8-14-2-4-17(25)10-24(7-14)9-16-11-27-12-21-16/h3,5-6,11-12,14,17H,2,4,7-10H2,1H3,(H,22,23)/t14-,17+/m0/s1
• InChIKey: XRWLEQMISAGILI-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazole
• 别名: 2-methyl-5-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.201557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29452777
• LogD (pH = 7.4): 1.5088865
• Log P: 1.5625046
• 摩尔折射率: 105.4513 cm^3
• 极化性: 41.406307 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.47
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3