8-cyclobutanecarbonyl-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 839322
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1CCC1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)C1CCC1
• InChI: InChI=1S/C21H28N2O3/c1-26-18-7-2-4-16(12-18)14-23-15-21(13-19(23)24)8-10-22(11-9-21)20(25)17-5-3-6-17/h2,4,7,12,17H,3,5-6,8-11,13-15H2,1H3
• InChIKey: OVLHOUWBZUJNBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclobutanecarbonyl-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-cyclobutanecarbonyl-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(cyclobutylcarbonyl)-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6482046
• LogD (pH = 7.4): 1.6482052
• Log P: 1.6482052
• 摩尔折射率: 99.8964 cm^3
• 极化性: 38.858223 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.68
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4