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

• ChemBase编号: 680587
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3c(=O)[nH]c(=O)cc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C18H24N4O4/c23-15-5-7-20(18(26)19-15)8-6-16(24)21-10-13-3-4-14(11-21)22(17(13)25)9-12-1-2-12/h5,7,12-14H,1-4,6,8-11H2,(H,19,23,26)/t13-,14+/m0/s1
• InChIKey: XBZCDZVFMXUWCB-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73798656
• LogD (pH = 7.4): -0.7398237
• Log P: -0.73796237
• 摩尔折射率: 92.7523 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.48
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 5