1-{2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 857236
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H26N4O4/c1-12-7-22(19(27)20-17(12)25)11-16(24)21-9-14-5-6-15(10-21)23(18(14)26)8-13-3-2-4-13/h7,13-15H,2-6,8-11H2,1H3,(H,20,25,27)/t14-,15+/m0/s1
• InChIKey: NDYAMJYYPVDDQD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[(1S*,5R*)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13487004
• LogD (pH = 7.4): -0.13592955
• Log P: -0.13485593
• 摩尔折射率: 97.011 cm^3
• 极化性: 37.494335 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.26
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 4