3-{2-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 372137
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: C1(=O)N(CC(=O)N2Cc3c(cc(SC)cc3)CC2)CC2(O1)CCNCC2
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C19H25N3O3S/c1-26-16-3-2-15-11-21(9-4-14(15)10-16)17(23)12-22-13-19(25-18(22)24)5-7-20-8-6-19/h2-3,10,20H,4-9,11-13H2,1H3
• InChIKey: ICQWQOIQFUOWJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[6-(methylthio)-3,4-dihydroisoquinolin-2(1H)-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.337149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2538202
• LogD (pH = 7.4): -1.316234
• Log P: 0.9433285
• 摩尔折射率: 102.3412 cm^3
• 极化性: 39.768658 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.0
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3