3-ethyl-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: 480678
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CN1Cc3c(OCC1)cccc3)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H27N3O4/c1-2-22-15-20(27-19(22)25)7-9-23(10-8-20)18(24)14-21-11-12-26-17-6-4-3-5-16(17)13-21/h3-6H,2,7-15H2,1H3
• InChIKey: MHIJLAIVXRBLSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4402649
• LogD (pH = 7.4): 0.62279797
• Log P: 0.6858825
• 摩尔折射率: 100.8102 cm^3
• 极化性: 39.258522 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.91
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3