8-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 614083
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C1(=O)OC2(CCN(C(=O)CN3Cc4c(OCC3)cccc4)CC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O4/c22-16(21-7-5-18(6-8-21)13-19-17(23)25-18)12-20-9-10-24-15-4-2-1-3-14(15)11-20/h1-4H,5-13H2,(H,19,23)
• InChIKey: XMHVPXZBLDRVKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.962552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.020749
• LogD (pH = 7.4): 0.042312715
• Log P: 0.105398506
• 摩尔折射率: 91.1649 cm^3
• 极化性: 35.588833 Å^3
• 极化表面积: 71.11 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: 0.25
• LOG S: -3.24
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2