N-(furan-2-ylmethyl)-6-[(3-hydroxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 745446
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C12(C(C1)C(=O)NCc1occc1)CCN(Cc1cc(c(cc1)OC)O)CC2
• Canonical SMILES: COc1ccc(cc1O)CN1CCC2(CC1)CC2C(=O)NCc1ccco1
• InChI: InChI=1S/C21H26N2O4/c1-26-19-5-4-15(11-18(19)24)14-23-8-6-21(7-9-23)12-17(21)20(25)22-13-16-3-2-10-27-16/h2-5,10-11,17,24H,6-9,12-14H2,1H3,(H,22,25)
• InChIKey: SBUBNKAHIWCECW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-6-[(3-hydroxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-6-[(3-hydroxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(2-furylmethyl)-6-(3-hydroxy-4-methoxybenzyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.859624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56485313
• LogD (pH = 7.4): 1.1906286
• Log P: 1.7556041
• 摩尔折射率: 102.3706 cm^3
• 极化性: 39.60635 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.51
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5