6-(3-fluoro-4-methoxybenzoyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 424770
• 分子式: C28H33FN2O4
• 平均质量: 480.5710232
• 单一同位素质量: 480.24243577
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCOCC1)CCN(C(=O)c1cc(c(cc1)OC)F)CC2
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCC2(CC1)CC2C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C28H33FN2O4/c1-34-24-8-7-20(17-23(24)29)26(33)31-13-9-27(10-14-31)18-22(27)25(32)30-19-28(11-15-35-16-12-28)21-5-3-2-4-6-21/h2-8,17,22H,9-16,18-19H2,1H3,(H,30,32)
• InChIKey: FPMWCGUGMRQLDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.142672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.803044
• LogD (pH = 7.4): 2.803045
• Log P: 2.803045
• 摩尔折射率: 131.7183 cm^3
• 极化性: 50.444904 Å^3

Provided by Chembridge

• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -5.18