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

• ChemBase编号: 611969
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1[nH]cc(c1)C)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C21H33N5O3/c1-3-23-8-10-24(11-9-23)12-13-26-16-21(29-20(26)28)4-6-25(7-5-21)19(27)18-14-17(2)15-22-18/h14-15,22H,3-13,16H2,1-2H3
• InChIKey: OIHNTHNEMYOMDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(4-methyl-1H-pyrrole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(4-methyl-1H-pyrrole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.740881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.236562
• LogD (pH = 7.4): -0.4837065
• Log P: 0.6323523
• 摩尔折射率: 112.6916 cm^3
• 极化性: 43.050564 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.86
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5