7-[(3-methoxyphenyl)methyl]-2-(3-methylfuran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 747505
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(C(=O)c2c(cco2)C)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1occc1C
• InChI: InChI=1S/C22H26N2O4/c1-16-7-12-28-19(16)20(25)24-11-9-22(15-24)8-4-10-23(21(22)26)14-17-5-3-6-18(13-17)27-2/h3,5-7,12-13H,4,8-11,14-15H2,1-2H3
• InChIKey: ZYZCBEFSFFPNJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methoxyphenyl)methyl]-2-(3-methylfuran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methoxyphenyl)methyl]-2-(3-methylfuran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methoxybenzyl)-2-(3-methyl-2-furoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.363617
• LogD (pH = 7.4): 2.3636172
• Log P: 2.3636172
• 摩尔折射率: 106.0506 cm^3
• 极化性: 40.25018 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.86
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3