1-methyl-5-[(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: 468654
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C18H26N4O4/c1-20-11-15(16(23)19-18(20)25)17(24)22-9-12-2-3-14(22)10-21(8-12)13-4-6-26-7-5-13/h11-14H,2-10H2,1H3,(H,19,23,25)/t12-,14+/m0/s1
• InChIKey: QJQFURKYZISDBJ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[(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-methyl-5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3H-pyrimidine-2,4-dione
• 别名: 1-methyl-5-{[(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

• Acid pKa: 8.867537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.411368
• LogD (pH = 7.4): -3.138906
• Log P: -1.9634278
• 摩尔折射率: 94.9029 cm^3
• 极化性: 36.647038 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 0.45
• LOG S: -2.23
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 2