(1S,6R)-9-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 440857
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H22N4O2/c1-12-22-17-11-26-18-5-3-2-4-13(18)8-16(17)20(23-12)24-14-6-7-15(24)10-21-19(25)9-14/h2-5,14-15H,6-11H2,1H3,(H,21,25)/t14-,15+/m1/s1
• InChIKey: XIVAQUIXJKVFJW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.910688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6106362
• LogD (pH = 7.4): 2.662213
• Log P: 2.6629121
• 摩尔折射率: 98.7369 cm^3
• 极化性: 37.23092 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -3.28
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 1