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

• ChemBase编号: 778381
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=c1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C3)C2CCOCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C19H28N4O4/c1-20-16(9-17(24)21(2)19(20)26)18(25)23-11-13-3-4-15(23)12-22(10-13)14-5-7-27-8-6-14/h9,13-15H,3-8,10-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: SWQSDDOYXCZHNE-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.132995
• LogD (pH = 7.4): -2.8086689
• Log P: -0.761511
• 摩尔折射率: 101.0306 cm^3
• 极化性: 38.477913 Å^3
• 极化表面积: 73.4 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: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.69
• 极化表面积: 76.78 Å^2
• 可自由旋转的化学键: 2