(1R,5R)-6-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 633797
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(c(nns1)C(C)C)CN1[C@H]2CN(C(=O)c3cnccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1snnc1C(C)C
• InChI: InChI=1S/C19H25N5OS/c1-13(2)18-17(26-22-21-18)12-23-9-14-5-6-16(23)11-24(10-14)19(25)15-4-3-7-20-8-15/h3-4,7-8,13-14,16H,5-6,9-12H2,1-2H3/t14-,16-/m1/s1
• InChIKey: OYGCBKMFSKMZIR-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.76127356
• LogD (pH = 7.4): 2.1404235
• Log P: 2.291314
• 摩尔折射率: 103.132 cm^3
• 极化性: 39.046677 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.08
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4