3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(piperidin-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 759402
• 分子式: C18H34N4O3
• 平均质量: 354.48756
• 单一同位素质量: 354.26309097
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CNCCC1)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C1CCCNC1)C
• InChI: InChI=1S/C18H34N4O3/c1-20(12-13-24-2)10-11-22-15-18(25-17(22)23)5-8-21(9-6-18)16-4-3-7-19-14-16/h16,19H,3-15H2,1-2H3
• InChIKey: QPRQBBJZQYSPEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(piperidin-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(piperidin-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-piperidin-3-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: 1
• LogD (pH = 5.5): -6.9229426
• LogD (pH = 7.4): -3.3955927
• Log P: -0.11176503
• 摩尔折射率: 98.2528 cm^3
• 极化性: 38.877464 Å^3
• 极化表面积: 57.28 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: 6
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.06
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 7