4,6-dimethyl-1-{2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 425942
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C20H30N4O2/c1-14(2)7-8-22-10-17-5-6-18(22)12-23(11-17)19(25)13-24-16(4)9-15(3)21-20(24)26/h7,9,17-18H,5-6,8,10-13H2,1-4H3/t17-,18-/m1/s1
• InChIKey: CYUCZQBPXSHYAM-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-{2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-{2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: 4,6-dimethyl-1-{2-[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.209354
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.930152
• LogD (pH = 7.4): -0.1763053
• Log P: 0.93226206
• 摩尔折射率: 104.961 cm^3
• 极化性: 39.568108 Å^3
• 极化表面积: 56.22 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: 1.93
• LOG S: -3.46
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4