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

• ChemBase编号: 552931
• 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)Cc1ccc(cc1)OC)CC(C)C)CCCc1cnccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)CCCc1cccnc1
• InChI: InChI=1S/C27H36N4O3/c1-21(2)19-31-26(33)30(15-5-7-22-6-4-14-28-18-22)25(32)27(31)12-16-29(17-13-27)20-23-8-10-24(34-3)11-9-23/h4,6,8-11,14,18,21H,5,7,12-13,15-17,19-20H2,1-3H3
• InChIKey: LJFFQMBCROEZQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-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-[(4-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-(4-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): 0.35825193
• LogD (pH = 7.4): 2.2050886
• Log P: 3.3032205
• 摩尔折射率: 132.9621 cm^3
• 极化性: 51.64652 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: -4.07
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7