2-[(3-methoxyphenyl)methyl]-8-(1-methylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 415215
• 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)C1(CC1)C)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)C1(C)CC1
• InChI: InChI=1S/C21H28N2O3/c1-20(6-7-20)19(25)22-10-8-21(9-11-22)13-18(24)23(15-21)14-16-4-3-5-17(12-16)26-2/h3-5,12H,6-11,13-15H2,1-2H3
• InChIKey: WYSIYQQKYJXEGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-(1-methylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-(1-methylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-[(1-methylcyclopropyl)carbonyl]-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): 1.7596499
• LogD (pH = 7.4): 1.7596508
• Log P: 1.7596508
• 摩尔折射率: 99.7964 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: 2.17
• LOG S: -3.65
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4