2-{[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 847357
• 分子式: C20H29N5S
• 平均质量: 371.54276
• 单一同位素质量: 371.21436695
• SMILES: n1c(sc2c1CCCC2)CN1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H29N5S/c1-14-18(22-13-21-14)11-24-8-15-6-7-16(10-24)25(9-15)12-20-23-17-4-2-3-5-19(17)26-20/h13,15-16H,2-12H2,1H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: PNGJCGKDDAGSOG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• Acid pKa: 14.055655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1592335
• LogD (pH = 7.4): 1.3425844
• Log P: 2.1797915
• 摩尔折射率: 106.0405 cm^3
• 极化性: 40.91627 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.5
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4