(1S,5R)-6-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 408293
• 分子式: C19H21N7OS
• 平均质量: 395.48134
• 单一同位素质量: 395.15282933
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H21N7OS/c27-19(17-4-2-1-3-16(17)18-21-23-24-22-18)26-8-13-5-6-15(26)10-25(7-13)9-14-11-28-12-20-14/h1-4,11-13,15H,5-10H2,(H,21,22,23,24)/t13-,15+/m0/s1
• InChIKey: UIYGOZWMYFFRIG-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[2-(1H-tetrazol-5-yl)benzoyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 4.1178083
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4470779
• LogD (pH = 7.4): -0.20903856
• Log P: -0.4993476
• 摩尔折射率: 119.4623 cm^3
• 极化性: 40.698395 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -3.15
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4