1-{2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 661773
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)Cn2c(=O)nccc2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)Cn1cccnc1=O
• InChI: InChI=1S/C22H26N4O2/c27-21(15-24-9-3-8-23-22(24)28)26-13-16-6-7-19(26)14-25(12-16)20-10-17-4-1-2-5-18(17)11-20/h1-5,8-9,16,19-20H,6-7,10-15H2/t16-,19+/m0/s1
• InChIKey: WEBAYPUXCYHPEF-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: 1-{2-[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.188248
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.102392
• LogD (pH = 7.4): -0.67916113
• Log P: 1.225658
• 摩尔折射率: 107.8946 cm^3
• 极化性: 41.153057 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: 1.89
• LOG S: -3.57
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3