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

• ChemBase编号: 439869
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ncccc1)CC2)CCN1CCN(CC1)C(C)C
• Canonical SMILES: O=C1OC2(CN1CCN1CCN(CC1)C(C)C)CCN(CC2)C(=O)c1ccccn1
• InChI: InChI=1S/C22H33N5O3/c1-18(2)25-14-11-24(12-15-25)13-16-27-17-22(30-21(27)29)6-9-26(10-7-22)20(28)19-5-3-4-8-23-19/h3-5,8,18H,6-7,9-17H2,1-2H3
• InChIKey: QQWYIWBOHFQFFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3569999
• LogD (pH = 7.4): -0.66738856
• Log P: 0.7037986
• 摩尔折射率: 114.904 cm^3
• 极化性: 44.51842 Å^3
• 极化表面积: 69.22 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: 6
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.68
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5