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

• ChemBase编号: 463209
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OC)ccc1)CC(C)C)CCCc1cnccc1
• Canonical SMILES: COc1cccc(c1)CN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)CCCc1cccnc1
• InChI: InChI=1S/C27H36N4O3/c1-21(2)19-31-26(33)30(14-6-9-22-8-5-13-28-18-22)25(32)27(31)11-15-29(16-12-27)20-23-7-4-10-24(17-23)34-3/h4-5,7-8,10,13,17-18,21H,6,9,11-12,14-16,19-20H2,1-3H3
• InChIKey: OCTSOKXEZFIWPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-methoxyphenyl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-methoxyphenyl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-(3-methoxybenzyl)-3-[3-(3-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): 0.35511217
• LogD (pH = 7.4): 2.2013683
• Log P: 3.3032205
• 摩尔折射率: 132.9621 cm^3
• 极化性: 51.64655 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.08
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7