1,3-dimethyl-6-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 860311
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[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)C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C19H26N4O4/c1-12(2)7-8-23-14-6-5-13(17(23)25)10-22(11-14)18(26)15-9-16(24)21(4)19(27)20(15)3/h7,9,13-14H,5-6,8,10-11H2,1-4H3/t13-,14+/m0/s1
• InChIKey: HJIVYFVGQITENN-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-{[(1S*,5R*)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.020987792
• LogD (pH = 7.4): -0.020987023
• Log P: -0.020987013
• 摩尔折射率: 101.3465 cm^3
• 极化性: 37.959927 Å^3
• 极化表面积: 81.24 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: 1.16
• LOG S: -2.92
• 极化表面积: 84.62 Å^2
• 可自由旋转的化学键: 3