3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 727421
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H28N4O2/c1-15-4-2-7-20-23-10-19(22(28)26(15)20)21(27)25-13-17-8-9-18(14-25)24(12-17)11-16-5-3-6-16/h2,4,7,10,16-18H,3,5-6,8-9,11-14H2,1H3/t17-,18-/m1/s1
• InChIKey: GXCZXJQAVVJWEN-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7573372
• LogD (pH = 7.4): -0.4223851
• Log P: 1.6101433
• 摩尔折射率: 110.8526 cm^3
• 极化性: 41.553356 Å^3
• 极化表面积: 56.22 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: 2.05
• LOG S: -3.73
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3