8-[2-(ethylsulfanyl)propanoyl]-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 751434
• 分子式: C19H35N3O3S
• 平均质量: 385.5645
• 单一同位素质量: 385.239913
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(SCC)C)CC2)CCN(CC(C)C)C
• Canonical SMILES: CCSC(C(=O)N1CCC2(CC1)OC(=O)N(C2)CCN(CC(C)C)C)C
• InChI: InChI=1S/C19H35N3O3S/c1-6-26-16(4)17(23)21-9-7-19(8-10-21)14-22(18(24)25-19)12-11-20(5)13-15(2)3/h15-16H,6-14H2,1-5H3
• InChIKey: VLHXTMDYFIQSBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(ethylsulfanyl)propanoyl]-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(ethylsulfanyl)propanoyl]-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[2-(ethylthio)propanoyl]-3-{2-[isobutyl(methyl)amino]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): -1.5640969
• LogD (pH = 7.4): -0.09929061
• Log P: 1.7406157
• 摩尔折射率: 107.061 cm^3
• 极化性: 41.978214 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.62
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8