3-methyl-8-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 421992
• 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(CCC(=O)N1Cc3c(CC1)cccc3)CC2)C
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCN1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C20H27N3O3/c1-21-15-20(26-19(21)25)8-12-22(13-9-20)10-7-18(24)23-11-6-16-4-2-3-5-17(16)14-23/h2-5H,6-15H2,1H3
• InChIKey: VOQYLECOWMHAKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]-3-methyl-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): -2.166971
• LogD (pH = 7.4): -0.50010014
• Log P: 0.935172
• 摩尔折射率: 99.5764 cm^3
• 极化性: 38.5614 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: 2.27
• LOG S: -3.75
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3