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

• ChemBase编号: 585560
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C)CCN(CCc1ccccc1)C
• Canonical SMILES: CN(CCc1ccccc1)CCN1CC2(OC1=O)CCN(CC2)C
• InChI: InChI=1S/C19H29N3O2/c1-20(11-8-17-6-4-3-5-7-17)14-15-22-16-19(24-18(22)23)9-12-21(2)13-10-19/h3-7H,8-16H2,1-2H3
• InChIKey: YFQDXWUJNVFTIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-{2-[methyl(2-phenylethyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-methyl-3-{2-[methyl(2-phenylethyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-methyl-3-{2-[methyl(2-phenylethyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.9183156
• LogD (pH = 7.4): -0.4191075
• Log P: 1.8471837
• 摩尔折射率: 96.6413 cm^3
• 极化性: 37.688663 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.99
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6