7-(3,6-dimethylpyrazin-2-yl)-4-{spiro[2.3]hexane-1-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 430765
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C1(C2(C1)CCC2)C(=O)N1Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: O=C(C1CC21CCC2)N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C22H25N3O3/c1-13-11-23-14(2)19(24-13)15-8-16-12-25(6-7-28-20(16)18(26)9-15)21(27)17-10-22(17)4-3-5-22/h8-9,11,17,26H,3-7,10,12H2,1-2H3
• InChIKey: ZXPAAPOPGWGHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-4-{spiro[2.3]hexane-1-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-4-{spiro[2.3]hexane-1-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3,6-dimethylpyrazin-2-yl)-4-(spiro[2.3]hex-1-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.407005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7168671
• LogD (pH = 7.4): 1.7127293
• Log P: 1.7169517
• 摩尔折射率: 104.2021 cm^3
• 极化性: 41.7275 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.68
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2