(1S,6R)-3-methyl-9-[6-(morpholin-4-yl)pyrimidin-4-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 705161
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: N1(c2cc(N3CCOCC3)ncn2)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H23N5O2/c1-19-10-13-3-2-12(8-16(19)22)21(13)15-9-14(17-11-18-15)20-4-6-23-7-5-20/h9,11-13H,2-8,10H2,1H3/t12-,13+/m1/s1
• InChIKey: VFMZMGGNAFDPNY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-[6-(morpholin-4-yl)pyrimidin-4-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-methyl-9-[6-(morpholin-4-yl)pyrimidin-4-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-methyl-9-(6-morpholin-4-ylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2856732
• LogD (pH = 7.4): 0.851327
• Log P: 0.94545
• 摩尔折射率: 88.593 cm^3
• 极化性: 32.665382 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 0
• Log P: -0.36
• LOG S: -2.52
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2