3-[3-(dimethylamino)propyl]-8-[2-(ethylsulfanyl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 513232
• 分子式: C17H31N3O3S
• 平均质量: 357.51134
• 单一同位素质量: 357.20861287
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(SCC)C)CC2)CCCN(C)C
• Canonical SMILES: CCSC(C(=O)N1CCC2(CC1)OC(=O)N(C2)CCCN(C)C)C
• InChI: InChI=1S/C17H31N3O3S/c1-5-24-14(2)15(21)19-11-7-17(8-12-19)13-20(16(22)23-17)10-6-9-18(3)4/h14H,5-13H2,1-4H3
• InChIKey: UBKDQFJJENNXSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-8-[2-(ethylsulfanyl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-8-[2-(ethylsulfanyl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(dimethylamino)propyl]-8-[2-(ethylthio)propanoyl]-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): -2.7674305
• LogD (pH = 7.4): -1.3359519
• Log P: 0.5562723
• 摩尔折射率: 98.1822 cm^3
• 极化性: 38.30345 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.4
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7