6-[3-(2-methoxyphenyl)propanoyl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 823334
• 分子式: C30H38N2O4
• 平均质量: 490.63372
• 单一同位素质量: 490.28315771
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCOCC1)CCN(C(=O)CCc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC2(CC1)CC2C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C30H38N2O4/c1-35-26-10-6-5-7-23(26)11-12-27(33)32-17-13-29(14-18-32)21-25(29)28(34)31-22-30(15-19-36-20-16-30)24-8-3-2-4-9-24/h2-10,25H,11-22H2,1H3,(H,31,34)
• InChIKey: IAIAGYRGEXXTNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2-methoxyphenyl)propanoyl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[3-(2-methoxyphenyl)propanoyl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[3-(2-methoxyphenyl)propanoyl]-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.731203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0850763
• LogD (pH = 7.4): 3.085077
• Log P: 3.085077
• 摩尔折射率: 140.1543 cm^3
• 极化性: 54.66736 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -5.09
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7