3-(2-phenoxyethyl)-8-[2-(1H-pyrazol-1-ylmethyl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 769841
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(Cn1nccc1)C)CC2)CCOc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCOc1ccccc1)CCN(CC2)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C22H28N4O4/c1-18(16-26-11-5-10-23-26)20(27)24-12-8-22(9-13-24)17-25(21(28)30-22)14-15-29-19-6-3-2-4-7-19/h2-7,10-11,18H,8-9,12-17H2,1H3
• InChIKey: PAEMTWVFMCPNMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenoxyethyl)-8-[2-(1H-pyrazol-1-ylmethyl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-phenoxyethyl)-8-[2-(pyrazol-1-ylmethyl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• LogD (pH = 5.5): 1.5686485
• LogD (pH = 7.4): 1.568781
• Log P: 1.5687827
• 摩尔折射率: 121.7542 cm^3
• 极化性: 43.033062 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 2.49
• LOG S: -4.33
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0