8-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 718932
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C18H23N3O3/c1-20-11-14-5-3-2-4-13(14)10-15(20)16(22)21-8-6-18(7-9-21)12-19-17(23)24-18/h2-5,15H,6-12H2,1H3,(H,19,23)
• InChIKey: MYJRDYWNHFXLEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.055735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0736047
• LogD (pH = 7.4): 0.4497299
• Log P: 0.6864395
• 摩尔折射率: 89.7256 cm^3
• 极化性: 34.885544 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.15
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1