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

• ChemBase编号: 433721
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CCC(C)C
• InChI: InChI=1S/C23H35N3O3/c1-17(2)9-12-26-22(28)25(16-19-7-6-8-20(15-19)29-5)21(27)23(26)10-13-24(14-11-23)18(3)4/h6-8,15,17-18H,9-14,16H2,1-5H3
• InChIKey: QAMSEVPPZGUZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-isopropyl-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-isopropyl-3-(3-methoxybenzyl)-1-(3-methylbutyl)-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): -0.059921585
• LogD (pH = 7.4): 1.4654492
• Log P: 3.203188
• 摩尔折射率: 114.9958 cm^3
• 极化性: 44.793304 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.59
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4