(1R,2S,9R)-11-(2-methyl-5-propylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 670805
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N1(c2nc(ncc2CCC)C)C[C@@H]2[C@H]3N(C(=O)CCC3)C[C@@H](C1)C2
• Canonical SMILES: CCCc1cnc(nc1N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1)C
• InChI: InChI=1S/C19H28N4O/c1-3-5-15-9-20-13(2)21-19(15)22-10-14-8-16(12-22)17-6-4-7-18(24)23(17)11-14/h9,14,16-17H,3-8,10-12H2,1-2H3/t14?,16?,17-/m0/s1
• InChIKey: BUMKWXBJEOECQC-PREGVCBESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-(2-methyl-5-propylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-(2-methyl-5-propylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (5R,11aS)-3-(2-methyl-5-propylpyrimidin-4-yl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0918255
• LogD (pH = 7.4): 2.72527
• Log P: 2.7446887
• 摩尔折射率: 95.9802 cm^3
• 极化性: 36.167206 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.09
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3