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

• ChemBase编号: 763879
• 分子式: C17H32N4O2
• 平均质量: 324.46158
• 单一同位素质量: 324.25252628
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C)CCN1CCN(CC1)C(C)C
• Canonical SMILES: CN1CCC2(CC1)OC(=O)N(C2)CCN1CCN(CC1)C(C)C
• InChI: InChI=1S/C17H32N4O2/c1-15(2)20-11-8-19(9-12-20)10-13-21-14-17(23-16(21)22)4-6-18(3)7-5-17/h15H,4-14H2,1-3H3
• InChIKey: QUCXAXKDAXAMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-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-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-isopropylpiperazin-1-yl)ethyl]-8-methyl-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): -5.5004377
• LogD (pH = 7.4): -2.0637171
• Log P: 0.4545519
• 摩尔折射率: 92.4912 cm^3
• 极化性: 36.335384 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.34
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 4