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

• ChemBase编号: 478320
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c1(n2c(nc(=O)c1)scc2)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)c1cc(=O)nc2n1ccs2
• InChI: InChI=1S/C17H20N4O4S/c1-25-6-4-20-12-3-2-11(15(20)23)9-19(10-12)16(24)13-8-14(22)18-17-21(13)5-7-26-17/h5,7-8,11-12H,2-4,6,9-10H2,1H3/t11-,12+/m0/s1
• InChIKey: PBEBVBBPHFNXHF-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.43676013
• LogD (pH = 7.4): -0.4367593
• Log P: -0.4367593
• 摩尔折射率: 97.5224 cm^3
• 极化性: 36.883636 Å^3
• 极化表面积: 82.52 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: -0.99
• LOG S: -2.41
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4