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

• ChemBase编号: 319250
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3nc4c(s3)CCCC4)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C21H26N4OS/c26-21(18-6-3-4-10-22-18)25-12-15-8-9-16(13-25)24(11-15)14-20-23-17-5-1-2-7-19(17)27-20/h3-4,6,10,15-16H,1-2,5,7-9,11-14H2/t15-,16-/m1/s1
• InChIKey: COMLKQYDAYNNPT-HZPDHXFCSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3605404
• LogD (pH = 7.4): 2.65298
• Log P: 2.771664
• 摩尔折射率: 106.4169 cm^3
• 极化性: 40.91884 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 3.14
• LOG S: -4.67
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3