N-(3,3-diphenylpropyl)-6-[(5-methylfuran-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 420897
• 分子式: C29H34N2O2
• 平均质量: 442.59246
• 单一同位素质量: 442.26202834
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(Cc1oc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(o1)CN1CCC2(CC1)CC2C(=O)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H34N2O2/c1-22-12-13-25(33-22)21-31-18-15-29(16-19-31)20-27(29)28(32)30-17-14-26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,26-27H,14-21H2,1H3,(H,30,32)
• InChIKey: YJPJFEHIVCGXEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-6-[(5-methylfuran-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,3-diphenylpropyl)-6-[(5-methylfuran-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,3-diphenylpropyl)-6-[(5-methyl-2-furyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.586173
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8451937
• LogD (pH = 7.4): 3.6061761
• Log P: 4.666161
• 摩尔折射率: 133.0758 cm^3
• 极化性: 51.544273 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.7
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 8