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

• ChemBase编号: 618645
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H30N4O3/c1-13-18(20(26)22-14(2)21-13)9-19(25)24-11-15-3-4-17(24)12-23(10-15)16-5-7-27-8-6-16/h15-17H,3-12H2,1-2H3,(H,21,22,26)/t15-,17+/m0/s1
• InChIKey: KLDBAVYLIGPYIZ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{2-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-{2-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-{2-oxo-2-[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.053831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.154134
• LogD (pH = 7.4): -2.8762853
• Log P: -1.5700325
• 摩尔折射率: 103.7549 cm^3
• 极化性: 39.794838 Å^3
• 极化表面积: 74.24 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.02
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3