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

• ChemBase编号: 511655
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C20H22N4OS/c25-20(16-3-2-15-5-6-21-19(15)7-16)24-9-14-1-4-18(24)11-23(8-14)10-17-12-26-13-22-17/h2-3,5-7,12-14,18,21H,1,4,8-11H2/t14-,18+/m0/s1
• InChIKey: IAAPXAQGYBQRBJ-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1H-indole-6-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1H-indole-6-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1H-indol-6-ylcarbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 15.052602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1872985
• LogD (pH = 7.4): 2.1973424
• Log P: 2.2519438
• 摩尔折射率: 103.1866 cm^3
• 极化性: 40.53119 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.53
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3