(1S,6R)-3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 611037
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)Cc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C16H23N3O2/c1-10-7-17-14(11(2)16(10)21-3)9-19-8-13-5-4-12(18-13)6-15(19)20/h7,12-13,18H,4-6,8-9H2,1-3H3/t12-,13+/m1/s1
• InChIKey: DVFNZGLENOBGQY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

Provided by Chembridge

• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.21

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2021806
• LogD (pH = 7.4): -1.7148105
• Log P: 0.97377783
• 摩尔折射率: 80.4845 cm^3
• 极化性: 31.487148 Å^3
• 极化表面积: 54.46 Å^2