8-[2-(methylsulfanyl)acetyl]-3-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 609769
• 分子式: C19H34N4O3S
• 平均质量: 398.56326
• 单一同位素质量: 398.23516197
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CSC)CC2)CCN1CCN(CC1)C(C)C
• Canonical SMILES: CSCC(=O)N1CCC2(CC1)OC(=O)N(C2)CCN1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H34N4O3S/c1-16(2)21-11-8-20(9-12-21)10-13-23-15-19(26-18(23)25)4-6-22(7-5-19)17(24)14-27-3/h16H,4-15H2,1-3H3
• InChIKey: KTCOVOMNKINOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(methylsulfanyl)acetyl]-3-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-isopropylpiperazin-1-yl)ethyl]-8-[2-(methylsulfanyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-isopropylpiperazin-1-yl)ethyl]-8-[(methylthio)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7657619
• LogD (pH = 7.4): -1.076166
• Log P: 0.29502088
• 摩尔折射率: 109.2426 cm^3
• 极化性: 42.782566 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.94
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6