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

• ChemBase编号: 864839
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(nc2n(c1)cccn2)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)c1nc2n(c1)cccn2
• InChI: InChI=1S/C17H21N5O3/c1-25-8-7-22-13-4-3-12(15(22)23)9-21(10-13)16(24)14-11-20-6-2-5-18-17(20)19-14/h2,5-6,11-13H,3-4,7-10H2,1H3/t12-,13+/m0/s1
• InChIKey: IZUHYBAGVRMENQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{imidazo[1,2-a]pyrimidine-2-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{imidazo[1,2-a]pyrimidine-2-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-6-(2-methoxyethyl)-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): -0.79818016
• LogD (pH = 7.4): -0.79816824
• Log P: -0.7981681
• 摩尔折射率: 91.8776 cm^3
• 极化性: 34.188103 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: -1.24
• LOG S: -1.96
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4