3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(1H-pyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 630029
• 分子式: C20H32N6O3
• 平均质量: 404.50648
• 单一同位素质量: 404.25358891
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1n[nH]cc1)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)c1cc[nH]n1
• InChI: InChI=1S/C20H32N6O3/c1-2-23-12-14-24(15-13-23)8-3-9-26-16-20(29-19(26)28)5-10-25(11-6-20)18(27)17-4-7-21-22-17/h4,7H,2-3,5-6,8-16H2,1H3,(H,21,22)
• InChIKey: GPQGVCMVTXEVQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(1H-pyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(1H-pyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(1H-pyrazol-3-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.330247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0980732
• LogD (pH = 7.4): -1.3704065
• Log P: -0.3009649
• 摩尔折射率: 111.1949 cm^3
• 极化性: 42.25693 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 1
• Log P: -1.19
• LOG S: -2.44
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 6