3-(2-phenylpropyl)-8-(1H-pyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 618375
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(C(=O)c1n[nH]cc1)CC2
• Canonical SMILES: O=C1OC2(CN1CC(c1ccccc1)C)CCN(CC2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C20H24N4O3/c1-15(16-5-3-2-4-6-16)13-24-14-20(27-19(24)26)8-11-23(12-9-20)18(25)17-7-10-21-22-17/h2-7,10,15H,8-9,11-14H2,1H3,(H,21,22)
• InChIKey: MIOGEHFGLJZKNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.321789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9646066
• LogD (pH = 7.4): 1.9640993
• Log P: 1.9646151
• 摩尔折射率: 101.3509 cm^3
• 极化性: 38.457283 Å^3
• 极化表面积: 78.53 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.84
• 极化表面积: 78.53 Å^2