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

• ChemBase编号: 594192
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: C12(C(C1)C(=O)NCc1occc1)CCN(C(Cc1cc(c(cc1)O)OC)C)CC2
• Canonical SMILES: COc1cc(ccc1O)CC(N1CCC2(CC1)CC2C(=O)NCc1ccco1)C
• InChI: InChI=1S/C23H30N2O4/c1-16(12-17-5-6-20(26)21(13-17)28-2)25-9-7-23(8-10-25)14-19(23)22(27)24-15-18-4-3-11-29-18/h3-6,11,13,16,19,26H,7-10,12,14-15H2,1-2H3,(H,24,27)
• InChIKey: ULPLRWCSLYNASL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.253977
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.627629
• LogD (pH = 7.4): 0.97985303
• Log P: 2.3099291
• 摩尔折射率: 111.5444 cm^3
• 极化性: 43.21016 Å^3
• 极化表面积: 74.94 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: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -2.62
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6