1-{2-[(1S,5R)-6-(cyclopropylmethyl)-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: 587043
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H24N4O4/c1-11-6-21(18(26)19-16(11)24)10-15(23)20-8-13-4-5-14(9-20)22(17(13)25)7-12-2-3-12/h6,12-14H,2-5,7-10H2,1H3,(H,19,24,26)/t13-,14+/m0/s1
• InChIKey: QBACAOSQHQWZAJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,5R)-6-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-5-methyl-2,4(1H,3H)-pyrimidinedione

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): -0.5794387
• LogD (pH = 7.4): -0.5804982
• Log P: -0.5794246
• 摩尔折射率: 92.41 cm^3
• 极化性: 35.66611 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: -0.17
• LOG S: -2.99
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 4