6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 747945
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C15H24N4O3/c1-16(2)11-7-5-6-8-19(10-11)14(21)12-9-13(20)18(4)15(22)17(12)3/h9,11H,5-8,10H2,1-4H3/t11-/m0/s1
• InChIKey: RSJAUMRHINMGDJ-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[(3S)-3-(dimethylamino)azepan-1-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): -3.4115288
• LogD (pH = 7.4): -1.8176385
• Log P: -0.21112514
• 摩尔折射率: 84.5149 cm^3
• 极化性: 31.854864 Å^3
• 极化表面积: 64.17 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: 0
• Log P: 0.28
• LOG S: -3.0
• 极化表面积: 67.55 Å^2
• 可自由旋转的化学键: 2