(1S,5R)-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 574292
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncccc2)c(nns1)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C17H19N5O2S/c1-11-15(25-20-19-11)17(24)21-8-12-5-6-14(10-21)22(16(12)23)9-13-4-2-3-7-18-13/h2-4,7,12,14H,5-6,8-10H2,1H3/t12-,14+/m0/s1
• InChIKey: QBJCACLWIQBHOM-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4520549
• LogD (pH = 7.4): 0.46950042
• Log P: 0.46972778
• 摩尔折射率: 93.0816 cm^3
• 极化性: 35.13407 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: -0.61
• LOG S: -1.29
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3