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

• ChemBase编号: 838460
• 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)Cc1cc(OC)ccc1)CCC(C)C)C(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)C(C)C
• InChI: InChI=1S/C23H35N3O3/c1-17(2)9-12-25-22(28)26(18(3)4)21(27)23(25)10-13-24(14-11-23)16-19-7-6-8-20(15-19)29-5/h6-8,15,17-18H,9-14,16H2,1-5H3
• InChIKey: PDSZUMHPDUCDPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-8-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-8-(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): 0.34753472
• LogD (pH = 7.4): 2.1026669
• Log P: 3.203188
• 摩尔折射率: 114.9958 cm^3
• 极化性: 44.79345 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: 3.57
• LOG S: -3.58
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4