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

• ChemBase编号: 686240
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ccccc1)CC2)CCN1CCN(CC1)C(C)C
• Canonical SMILES: O=C1OC2(CN1CCN1CCN(CC1)C(C)C)CCN(CC2)C(=O)c1ccccc1
• InChI: InChI=1S/C23H34N4O3/c1-19(2)25-15-12-24(13-16-25)14-17-27-18-23(30-22(27)29)8-10-26(11-9-23)21(28)20-6-4-3-5-7-20/h3-7,19H,8-18H2,1-2H3
• InChIKey: WMQLNFNZMJCQQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-benzoyl-3-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-benzoyl-3-[2-(4-isopropylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-benzoyl-3-[2-(4-isopropylpiperazin-1-yl)ethyl]-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): -1.5251622
• LogD (pH = 7.4): 0.16443373
• Log P: 1.5356207
• 摩尔折射率: 117.4329 cm^3
• 极化性: 45.397053 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -3.11
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5