(1S,5R)-6-methyl-3-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 676900
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1(C(=O)c2cnc(nc2)N2CCOCC2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C17H23N5O3/c1-20-14-3-2-12(15(20)23)10-22(11-14)16(24)13-8-18-17(19-9-13)21-4-6-25-7-5-21/h8-9,12,14H,2-7,10-11H2,1H3/t12-,14+/m0/s1
• InChIKey: NRLWJVLQUXVOBD-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[(2-morpholin-4-ylpyrimidin-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.32632282
• LogD (pH = 7.4): -0.32627356
• Log P: -0.32627293
• 摩尔折射率: 92.5879 cm^3
• 极化性: 34.41601 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.0
• LOG S: -2.17
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2