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

• ChemBase编号: 729760
• 分子式: C16H19N5O2S2
• 平均质量: 377.48436
• 单一同位素质量: 377.09801687
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncsc2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H19N5O2S2/c1-2-13-14(25-19-18-13)16(23)20-5-10-3-4-12(7-20)21(15(10)22)6-11-8-24-9-17-11/h8-10,12H,2-7H2,1H3/t10-,12+/m0/s1
• InChIKey: FKFAPTCYSZLBTC-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-6-(1,3-thiazol-4-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): 1.0465851
• LogD (pH = 7.4): 1.0467271
• Log P: 1.0467288
• 摩尔折射率: 95.0738 cm^3
• 极化性: 35.730072 Å^3
• 极化表面积: 79.29 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: -0.36
• LOG S: -2.96
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4