2-[(3-methoxyphenyl)methyl]-8-[2-(propan-2-yloxy)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 485085
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)COC(C)C)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)COC(C)C
• InChI: InChI=1S/C21H30N2O4/c1-16(2)27-14-20(25)22-9-7-21(8-10-22)12-19(24)23(15-21)13-17-5-4-6-18(11-17)26-3/h4-6,11,16H,7-10,12-15H2,1-3H3
• InChIKey: DMSQCRSLMQYYGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.811464
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0231016
• LogD (pH = 7.4): 1.0231018
• Log P: 1.0231018
• 摩尔折射率: 103.517 cm^3
• 极化性: 40.287964 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.63
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6