6-cyclopentyl-2-(3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 341020
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: n1c([nH]c(=O)cc1C1CCCC1)c1cc(CN2[C@H]3C[C@@H](C[C@@H]2CC3)O)ccc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cccc(c1)c1[nH]c(=O)cc(n1)C1CCCC1
• InChI: InChI=1S/C23H29N3O2/c27-20-11-18-8-9-19(12-20)26(18)14-15-4-3-7-17(10-15)23-24-21(13-22(28)25-23)16-5-1-2-6-16/h3-4,7,10,13,16,18-20,27H,1-2,5-6,8-9,11-12,14H2,(H,24,25,28)/t18-,19+,20+
• InChIKey: ZKANQGFNDNFFOG-PMOLBWCYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-2-(3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-cyclopentyl-2-(3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-cyclopentyl-2-(3-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.304787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5088352
• LogD (pH = 7.4): 1.1162572
• Log P: 2.1641395
• 摩尔折射率: 111.3831 cm^3
• 极化性: 42.54198 Å^3
• 极化表面积: 64.93 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: 2
• Log P: 2.12
• LOG S: -3.78
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4