6-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 669078
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=c1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C3)Cc2ccccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C21H26N4O3/c1-22-18(10-19(26)23(2)21(22)28)20(27)25-13-16-8-9-17(25)14-24(12-16)11-15-6-4-3-5-7-15/h3-7,10,16-17H,8-9,11-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: DHBQKDBKJSJUJZ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0425744
• LogD (pH = 7.4): -0.3455838
• Log P: 1.001776
• 摩尔折射率: 107.1677 cm^3
• 极化性: 40.686493 Å^3
• 极化表面积: 64.17 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: 1.68
• LOG S: -3.42
• 极化表面积: 67.55 Å^2
• 可自由旋转的化学键: 3