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

• ChemBase编号: 401875
• 分子式: C20H32N6O3
• 平均质量: 404.50648
• 单一同位素质量: 404.25358891
• SMILES: c1(nn(cc1)C)C(=O)N1CCC2(OC(=O)N(C2)CCN2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C20H32N6O3/c1-3-23-10-12-24(13-11-23)14-15-26-16-20(29-19(26)28)5-8-25(9-6-20)18(27)17-4-7-22(2)21-17/h4,7H,3,5-6,8-16H2,1-2H3
• InChIKey: YVZAFHJKOYXRFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(1-methyl-1H-pyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(1-methylpyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(1-methyl-1H-pyrazol-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): -2.9361596
• LogD (pH = 7.4): -1.1833028
• Log P: -0.06724395
• 摩尔折射率: 121.5455 cm^3
• 极化性: 42.178654 Å^3
• 极化表面积: 74.15 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: -1.56
• LOG S: -2.13
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 5