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

• ChemBase编号: 539213
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1n[nH]cc1)CC2)CCN(CCc1ccccc1)C
• Canonical SMILES: CN(CCc1ccccc1)CCN1CC2(OC1=O)CCN(CC2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C22H29N5O3/c1-25(12-8-18-5-3-2-4-6-18)15-16-27-17-22(30-21(27)29)9-13-26(14-10-22)20(28)19-7-11-23-24-19/h2-7,11H,8-10,12-17H2,1H3,(H,23,24)
• InChIKey: MZHKLVBEIPLFOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.328092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2529998
• LogD (pH = 7.4): 0.49858034
• Log P: 1.4821082
• 摩尔折射率: 114.8984 cm^3
• 极化性: 43.5851 Å^3
• 极化表面积: 81.77 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: 1
• Log P: 0.8
• LOG S: -2.88
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 7