1-(benzyloxy)-8-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 641128
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC2(N(C(=O)CC2)OCc2ccccc2)CC1
• Canonical SMILES: O=C1CCC2(N1OCc1ccccc1)CCN(CC2)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C21H26N2O5/c1-16-19(27-14-13-26-16)20(25)22-11-9-21(10-12-22)8-7-18(24)23(21)28-15-17-5-3-2-4-6-17/h2-6H,7-15H2,1H3
• InChIKey: WJEOFLHZXDVPFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzyloxy)-8-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-(benzyloxy)-8-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-(benzyloxy)-8-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47080368
• LogD (pH = 7.4): 0.47080407
• Log P: 0.47080407
• 摩尔折射率: 104.6746 cm^3
• 极化性: 40.051018 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.09
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4