5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 475129
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H24N4O3/c26-19-18(9-22-21(28)23-19)20(27)25-11-13-5-6-16(25)12-24(10-13)17-7-14-3-1-2-4-15(14)8-17/h1-4,9,13,16-17H,5-8,10-12H2,(H2,22,23,26,28)/t13-,16+/m0/s1
• InChIKey: DCQNLZUMLUCVNS-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.820445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4361794
• LogD (pH = 7.4): -1.044734
• Log P: 0.089470305
• 摩尔折射率: 103.8781 cm^3
• 极化性: 39.81366 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.13
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 2