3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(6-methylpyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 468121
• 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)c1cnc(cc1)C)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C22H33N5O3/c1-3-24-10-12-25(13-11-24)14-15-27-17-22(30-21(27)29)6-8-26(9-7-22)20(28)19-5-4-18(2)23-16-19/h4-5,16H,3,6-15,17H2,1-2H3
• InChIKey: ZEKOZOKBQVAPQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(6-methylpyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(6-methylpyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(6-methylpyridin-3-yl)carbonyl]-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): -2.8648815
• LogD (pH = 7.4): -1.0836898
• Log P: 0.03274341
• 摩尔折射率: 115.4487 cm^3
• 极化性: 44.438393 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: -0.02
• LOG S: -3.52
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5