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

• ChemBase编号: 447638
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=c1cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(C3)CC2CCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C19H28N4O3/c1-20-16(8-17(24)21(2)19(20)26)18(25)23-11-14-6-7-15(12-23)22(10-14)9-13-4-3-5-13/h8,13-15H,3-7,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: NTTADJSAZMFTKU-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-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): -2.846402
• LogD (pH = 7.4): -1.4663985
• Log P: 0.5024488
• 摩尔折射率: 99.0981 cm^3
• 极化性: 37.754013 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: 1.66
• LOG S: -3.25
• 极化表面积: 67.55 Å^2
• 可自由旋转的化学键: 3