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: 660726
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)[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
• InChI: InChI=1S/C19H21N5OS/c25-19(14-2-4-17-18(5-14)21-11-20-17)24-7-13-1-3-16(24)9-23(6-13)8-15-10-26-12-22-15/h2,4-5,10-13,16H,1,3,6-9H2,(H,20,21)/t13-,16+/m0/s1
• InChIKey: HDPSZTOMPOWTED-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 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: 5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazole
• 别名: 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: 11.746503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3422246
• LogD (pH = 7.4): 1.3895634
• Log P: 1.4394399
• 摩尔折射率: 101.0106 cm^3
• 极化性: 39.64486 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: 0.02
• LOG S: -3.21
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3