3-ethyl-8-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 585385
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CN1Cc3c(CC1)cccc3)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H27N3O3/c1-2-22-15-20(26-19(22)25)8-11-23(12-9-20)18(24)14-21-10-7-16-5-3-4-6-17(16)13-21/h3-6H,2,7-15H2,1H3
• InChIKey: HUFYITFXGDVHHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7404074
• LogD (pH = 7.4): 0.80250204
• Log P: 1.0549673
• 摩尔折射率: 99.6256 cm^3
• 极化性: 38.486492 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.06
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3