8-[(3-methoxyphenyl)methyl]-1-methyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 443597
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OC)ccc1)C)CC(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)CC(C)C
• InChI: InChI=1S/C20H29N3O3/c1-15(2)13-23-18(24)20(21(3)19(23)25)8-10-22(11-9-20)14-16-6-5-7-17(12-16)26-4/h5-7,12,15H,8-11,13-14H2,1-4H3
• InChIKey: GNNSQEJERLBGPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-methoxyphenyl)methyl]-1-methyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-methoxyphenyl)methyl]-1-methyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-8-(3-methoxybenzyl)-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8212382
• LogD (pH = 7.4): 0.9280759
• Log P: 2.06319
• 摩尔折射率: 101.1504 cm^3
• 极化性: 39.27229 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.47
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3