8-[(2-methoxynaphthalen-1-yl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 343144
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c3c(ccc1OC)cccc3)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: COc1ccc2c(c1CN1CCC3(CC1)C(=O)N(C(=O)N3CC(C)C)Cc1ccccn1)cccc2
• InChI: InChI=1S/C29H34N4O3/c1-21(2)18-33-28(35)32(19-23-9-6-7-15-30-23)27(34)29(33)13-16-31(17-14-29)20-25-24-10-5-4-8-22(24)11-12-26(25)36-3/h4-12,15,21H,13-14,16-20H2,1-3H3
• InChIKey: UVOOWRNLRDBAHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-methoxynaphthalen-1-yl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2-methoxynaphthalen-1-yl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-[(2-methoxy-1-naphthyl)methyl]-3-(2-pyridinylmethyl)-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): 0.46102223
• LogD (pH = 7.4): 2.1036434
• Log P: 3.6409392
• 摩尔折射率: 139.5341 cm^3
• 极化性: 55.47509 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.51
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5