8-(2,6-dimethylpyridin-4-yl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 562080
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)CC2(C1)CCN(c1cc(nc(c1)C)C)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)c1cc(C)nc(c1)C
• InChI: InChI=1S/C23H29N3O2/c1-17-11-20(12-18(2)24-17)25-9-7-23(8-10-25)14-22(27)26(16-23)15-19-5-4-6-21(13-19)28-3/h4-6,11-13H,7-10,14-16H2,1-3H3
• InChIKey: ZGXFVWFWJBRXFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-dimethylpyridin-4-yl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2,6-dimethylpyridin-4-yl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2,6-dimethyl-4-pyridinyl)-2-(3-methoxybenzyl)-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): 0.22157831
• LogD (pH = 7.4): 0.5151029
• Log P: 2.1331341
• 摩尔折射率: 111.1496 cm^3
• 极化性: 42.52866 Å^3
• 极化表面积: 45.67 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: 3.2
• LOG S: -4.7
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4