1-(3-methoxypropyl)-3-[2-(phenylsulfanyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 431917
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCCOC)CCSc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCNCC2)CCSc1ccccc1
• InChI: InChI=1S/C19H27N3O3S/c1-25-14-5-12-22-18(24)21(13-15-26-16-6-3-2-4-7-16)17(23)19(22)8-10-20-11-9-19/h2-4,6-7,20H,5,8-15H2,1H3
• InChIKey: YZQIFJNBBAIFOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-[2-(phenylsulfanyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-[2-(phenylsulfanyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-3-[2-(phenylthio)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.167041
• LogD (pH = 7.4): -1.4693176
• Log P: 1.0522739
• 摩尔折射率: 103.9957 cm^3
• 极化性: 40.500042 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.84
• LOG S: -3.52
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8