7-methyl-2-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 452736
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CN2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H27N3O3/c1-21-9-4-7-20(19(21)25)8-10-23(15-20)18(24)14-22-11-12-26-17-6-3-2-5-16(17)13-22/h2-3,5-6H,4,7-15H2,1H3
• InChIKey: ZBGFTIAUXWJUMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42325467
• LogD (pH = 7.4): 0.5992645
• Log P: 0.65574825
• 摩尔折射率: 99.408 cm^3
• 极化性: 38.547573 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.19
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2