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

• ChemBase编号: 382780
• 分子式: C21H32FN5O2
• 平均质量: 405.5094832
• 单一同位素质量: 405.25400351
• SMILES: C1(=O)N(CC2(O1)CCN(c1ncccc1F)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)c1ncccc1F
• InChI: InChI=1S/C21H32FN5O2/c1-2-24-13-15-25(16-14-24)9-4-10-27-17-21(29-20(27)28)6-11-26(12-7-21)19-18(22)5-3-8-23-19/h3,5,8H,2,4,6-7,9-17H2,1H3
• InChIKey: LJVAZDSLABXUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(3-fluoropyridin-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(3-fluoropyridin-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(3-fluoropyridin-2-yl)-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): -1.4756346
• LogD (pH = 7.4): 0.26936927
• Log P: 1.5085438
• 摩尔折射率: 111.8093 cm^3
• 极化性: 42.49123 Å^3
• 极化表面积: 52.15 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: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.46
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6