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

• ChemBase编号: 581013
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: C1(=O)N(CC2(O1)CCN(c1ncccn1)CC2)CCN(CCc1ccccc1)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)c1ncccn1)CCc1ccccc1
• InChI: InChI=1S/C22H29N5O2/c1-25(13-8-19-6-3-2-4-7-19)16-17-27-18-22(29-21(27)28)9-14-26(15-10-22)20-23-11-5-12-24-20/h2-7,11-12H,8-10,13-18H2,1H3
• InChIKey: NEYVRJMAVYIOIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[methyl(2-phenylethyl)amino]ethyl}-8-(pyrimidin-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[methyl(2-phenylethyl)amino]ethyl}-8-(pyrimidin-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[methyl(2-phenylethyl)amino]ethyl}-8-pyrimidin-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): -0.37995493
• LogD (pH = 7.4): 1.3743421
• Log P: 2.4935796
• 摩尔折射率: 113.7501 cm^3
• 极化性: 43.265976 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.1
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7