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

• ChemBase编号: 830128
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OC)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: COc1ccc(cc1)CN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)CCCc1ccncc1
• InChI: InChI=1S/C28H38N4O3/c1-22(2)12-18-32-27(34)31(17-4-5-23-10-15-29-16-11-23)26(33)28(32)13-19-30(20-14-28)21-24-6-8-25(35-3)9-7-24/h6-11,15-16,22H,4-5,12-14,17-21H2,1-3H3
• InChIKey: MLNONIYIQRJUON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-methoxybenzyl)-1-(3-methylbutyl)-3-[3-(4-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.70062184
• LogD (pH = 7.4): 2.5712912
• Log P: 3.6698356
• 摩尔折射率: 137.6401 cm^3
• 极化性: 53.48818 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.91
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8