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

• ChemBase编号: 781246
• 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)c1ccncc1)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C22H33N5O3/c1-2-24-14-16-25(17-15-24)10-3-11-27-18-22(30-21(27)29)6-12-26(13-7-22)20(28)19-4-8-23-9-5-19/h4-5,8-9H,2-3,6-7,10-18H2,1H3
• InChIKey: AYPCLNXTHFYPCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(pyridine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(pyridine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-isonicotinoyl-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): -3.0086594
• LogD (pH = 7.4): -1.2776587
• Log P: -0.03866702
• 摩尔折射率: 115.7226 cm^3
• 极化性: 44.5129 Å^3
• 极化表面积: 69.22 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: 6
• 质子供体: 0
• Log P: -0.35
• LOG S: -3.24
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6