2-methyl-5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 731338
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)c(=O)[nH]c(nc1)C
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-16-23-12-20(21(27)24-16)22(28)26-14-18-9-10-19(26)15-25(13-18)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,12,18-19H,5,8-11,13-15H2,1H3,(H,23,24,27)/t18-,19+/m0/s1
• InChIKey: SKBSANRJDDGFSO-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.818791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.707253
• LogD (pH = 7.4): -0.24457905
• Log P: 0.920439
• 摩尔折射率: 108.8797 cm^3
• 极化性: 41.96021 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.29
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5