3-oxo-2-(oxolan-2-ylmethyl)-N-(2-phenylethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 454458
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)NCCc1ccccc1)CC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)NCCc1ccccc1
• InChI: InChI=1S/C23H33N3O3/c27-21-8-10-23(18-26(21)17-20-7-4-16-29-20)11-14-25(15-12-23)22(28)24-13-9-19-5-2-1-3-6-19/h1-3,5-6,20H,4,7-18H2,(H,24,28)
• InChIKey: ZMOLGGMQFKWQCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-2-(oxolan-2-ylmethyl)-N-(2-phenylethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 3-oxo-2-(oxolan-2-ylmethyl)-N-(2-phenylethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: 3-oxo-N-(2-phenylethyl)-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.290524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6234607
• LogD (pH = 7.4): 1.623461
• Log P: 1.623461
• 摩尔折射率: 112.6171 cm^3
• 极化性: 43.69751 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.99
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5