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

• ChemBase编号: 325087
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(OC)cccc1)CC2)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: COc1ccccc1CN1CCC2(CC1)C(=O)N(C(=O)N2Cc1ccccc1)CCCc1cccnc1
• InChI: InChI=1S/C30H34N4O3/c1-37-27-14-6-5-13-26(27)23-32-19-15-30(16-20-32)28(35)33(18-8-12-24-11-7-17-31-21-24)29(36)34(30)22-25-9-3-2-4-10-25/h2-7,9-11,13-14,17,21H,8,12,15-16,18-20,22-23H2,1H3
• InChIKey: XELVJHRFBQYRIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(2-methoxyphenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[(2-methoxyphenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(2-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): 0.9328385
• LogD (pH = 7.4): 2.7926126
• Log P: 3.7833905
• 摩尔折射率: 143.8305 cm^3
• 极化性: 55.716747 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: 3.49
• LOG S: -4.98
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8