(1S,5R)-3-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 526730
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(c2c(c(ncn2)Oc2c(nccc2)C)C)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C21H27N5O2/c1-4-10-26-17-8-7-16(21(26)27)11-25(12-17)19-14(2)20(24-13-23-19)28-18-6-5-9-22-15(18)3/h5-6,9,13,16-17H,4,7-8,10-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: MMWXOIIYWHUVLK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-6-propyl-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): 2.6437254
• LogD (pH = 7.4): 2.9064183
• Log P: 2.9111009
• 摩尔折射率: 108.3118 cm^3
• 极化性: 40.81534 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -5.04
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5