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

• ChemBase编号: 490922
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncccc2)c(ncs1)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1scnc1C
• InChI: InChI=1S/C18H20N4O2S/c1-12-16(25-11-20-12)18(24)21-8-13-5-6-15(10-21)22(17(13)23)9-14-4-2-3-7-19-14/h2-4,7,11,13,15H,5-6,8-10H2,1H3/t13-,15+/m0/s1
• InChIKey: DJVHMANYUCUBJG-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-methyl-1,3-thiazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-methyl-1,3-thiazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-methyl-1,3-thiazol-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5220962
• LogD (pH = 7.4): 0.53955543
• Log P: 0.53978294
• 摩尔折射率: 93.992 cm^3
• 极化性: 35.942455 Å^3
• 极化表面积: 66.4 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: -0.96
• LOG S: -0.99
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3