(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[5-(propan-2-yl)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 623887
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N1(c2c(C(C)C)cncn2)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncncc1C(C)C)C
• InChI: InChI=1S/C19H28N4O/c1-13(2)7-8-23-16-6-5-15(19(23)24)10-22(11-16)18-17(14(3)4)9-20-12-21-18/h7,9,12,14-16H,5-6,8,10-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: FVYTVMSEQWORJQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[5-(propan-2-yl)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-isopropylpyrimidin-4-yl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(5-isopropyl-4-pyrimidinyl)-6-(3-methyl-2-buten-1-yl)-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): 2.9913902
• LogD (pH = 7.4): 3.1143253
• Log P: 3.1161618
• 摩尔折射率: 98.3181 cm^3
• 极化性: 36.728363 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.05
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4