(1S,5R)-6-(2-methoxyethyl)-3-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 535449
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C18H23N5O3/c1-12-15(23-7-3-6-19-18(23)20-12)17(25)21-10-13-4-5-14(11-21)22(16(13)24)8-9-26-2/h3,6-7,13-14H,4-5,8-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: VJOPHWMYMAJVOU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1327229
• LogD (pH = 7.4): -1.1326481
• Log P: -1.1326472
• 摩尔折射率: 96.7186 cm^3
• 极化性: 35.944283 Å^3
• 极化表面积: 80.04 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: 5
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.69
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4