(1R,5R)-6-benzyl-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 737065
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C18H22N4OS/c1-13-17(24-20-19-13)18(23)22-11-15-7-8-16(12-22)21(10-15)9-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3/t15-,16-/m1/s1
• InChIKey: RBPWCRKAAJUJOQ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2963896
• LogD (pH = 7.4): 1.9242164
• Log P: 2.2654643
• 摩尔折射率: 96.0875 cm^3
• 极化性: 36.2695 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: 1.66
• LOG S: -3.12
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3