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

• ChemBase编号: 470498
• 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)C(OC)CC)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)C(OC)CC
• InChI: InChI=1S/C21H30N2O4/c1-4-18(27-3)20(25)22-10-8-21(9-11-22)13-19(24)23(15-21)14-16-6-5-7-17(12-16)26-2/h5-7,12,18H,4,8-11,13-15H2,1-3H3
• InChIKey: JNJRQANCPIURER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3410052
• LogD (pH = 7.4): 1.3410054
• Log P: 1.3410054
• 摩尔折射率: 103.3675 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