(1S,5R)-6-(cyclobutylmethyl)-3-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 532769
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC2CCC2)c(=O)[nH]c(nc1)C
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C18H24N4O3/c1-11-19-7-15(16(23)20-11)18(25)21-9-13-5-6-14(10-21)22(17(13)24)8-12-3-2-4-12/h7,12-14H,2-6,8-10H2,1H3,(H,19,20,23)/t13-,14+/m0/s1
• InChIKey: XUMIWDSNUXCQMR-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.0108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2987369
• LogD (pH = 7.4): -0.30791664
• Log P: -0.29861566
• 摩尔折射率: 91.1273 cm^3
• 极化性: 35.1348 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.6
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3