3-methyl-7-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 689390
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CN1Cc3c(CC1)cccc3)CC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCN(C2)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O3/c1-19-12-18(24-17(19)23)7-9-21(13-18)16(22)11-20-8-6-14-4-2-3-5-15(14)10-20/h2-5H,6-13H2,1H3
• InChIKey: FLNJWYWGGNDKDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-(3,4-dihydro-2(1H)-isoquinolinylacetyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9526655
• LogD (pH = 7.4): 0.46679834
• Log P: 0.63819957
• 摩尔折射率: 90.0116 cm^3
• 极化性: 34.811165 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: 1.38
• LOG S: -2.78
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2