3-[3-(4-ethylpiperazin-1-yl)propyl]-8-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 416052
• 分子式: C21H35N5O3
• 平均质量: 405.5343
• 单一同位素质量: 405.27399001
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1onc(c1)C)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)Cc1onc(c1)C
• InChI: InChI=1S/C21H35N5O3/c1-3-23-11-13-24(14-12-23)7-4-8-26-17-21(28-20(26)27)5-9-25(10-6-21)16-19-15-18(2)22-29-19/h15H,3-14,16-17H2,1-2H3
• InChIKey: ZWNSUAPBCCUMBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-[(3-methylisoxazol-5-yl)methyl]-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): -4.848652
• LogD (pH = 7.4): -1.4346113
• Log P: 0.23832645
• 摩尔折射率: 113.4614 cm^3
• 极化性: 43.687786 Å^3
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.62
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 7