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

• ChemBase编号: 785710
• 分子式: C21H38N4O2
• 平均质量: 378.55202
• 单一同位素质量: 378.29947648
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CCCC1)CCN1CCN(CC1)C(C)C
• Canonical SMILES: O=C1OC2(CN1CCN1CCN(CC1)C(C)C)CCN(CC2)C1CCCC1
• InChI: InChI=1S/C21H38N4O2/c1-18(2)23-14-11-22(12-15-23)13-16-25-17-21(27-20(25)26)7-9-24(10-8-21)19-5-3-4-6-19/h18-19H,3-17H2,1-2H3
• InChIKey: FPMSZNQPEWOGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopentyl-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-cyclopentyl-3-[2-(4-isopropylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-cyclopentyl-3-[2-(4-isopropylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.02
• 极化表面积: 39.26 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.6340704
• LogD (pH = 7.4): -1.6515313
• Log P: 1.8092538
• 摩尔折射率: 108.9044 cm^3
• 极化性: 42.972065 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5