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

• ChemBase编号: 341118
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncccc2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C18H21N5O2S/c1-2-15-16(26-21-20-15)18(25)22-9-12-6-7-14(11-22)23(17(12)24)10-13-5-3-4-8-19-13/h3-5,8,12,14H,2,6-7,9-11H2,1H3/t12-,14+/m0/s1
• InChIKey: XEVDNMZMIWQYKW-GXTWGEPZSA-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-(pyridin-2-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-(pyridin-2-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-(2-pyridinylmethyl)-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): 1.1525908
• LogD (pH = 7.4): 1.1700363
• Log P: 1.1702636
• 摩尔折射率: 97.7085 cm^3
• 极化性: 36.963295 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: -0.08
• LOG S: -1.85
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4