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

• ChemBase编号: 570580
• 分子式: C28H34N2O4
• 平均质量: 462.58056
• 单一同位素质量: 462.25185758
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCOCC1)CCN(C(=O)COc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)NCC1(CCOCC1)c1ccccc1)COc1ccccc1
• InChI: InChI=1S/C28H34N2O4/c31-25(20-34-23-9-5-2-6-10-23)30-15-11-27(12-16-30)19-24(27)26(32)29-21-28(13-17-33-18-14-28)22-7-3-1-4-8-22/h1-10,24H,11-21H2,(H,29,32)
• InChIKey: ZZBADUNWLZUCDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.544583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4807427
• LogD (pH = 7.4): 2.4807434
• Log P: 2.4807434
• 摩尔折射率: 130.3303 cm^3
• 极化性: 50.986347 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -4.11
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7