N-(furan-2-ylmethyl)-2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 407029
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)NCc1occc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1)NCc1ccco1
• InChI: InChI=1S/C22H27N3O3/c1-24-16-22(14-19(20(24)26)17-6-3-2-4-7-17)9-11-25(12-10-22)21(27)23-15-18-8-5-13-28-18/h2-8,13,19H,9-12,14-16H2,1H3,(H,23,27)
• InChIKey: LFNFRKJDGMSTOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-(2-furylmethyl)-2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.656257
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6532476
• LogD (pH = 7.4): 1.6532477
• Log P: 1.6532477
• 摩尔折射率: 106.6678 cm^3
• 极化性: 40.983253 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.89
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3