(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 452527
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: N1(C(=O)c2cnc(nc2)SC)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-12(2)6-7-22-15-5-4-13(17(22)24)10-21(11-15)16(23)14-8-19-18(25-3)20-9-14/h6,8-9,13,15H,4-5,7,10-11H2,1-3H3/t13-,15+/m0/s1
• InChIKey: LPEYWIGMWLFOET-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-{[2-(methylthio)-5-pyrimidinyl]carbonyl}-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): 1.7736437
• LogD (pH = 7.4): 1.7736468
• Log P: 1.7736468
• 摩尔折射率: 100.9619 cm^3
• 极化性: 37.921135 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.04
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4