8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 636872
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)CC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)CC(Cc1ccc2c(c1)OCO2)C)CC
• InChI: InChI=1S/C28H35N3O5/c1-4-31-27(33)30(18-22-6-5-7-23(15-22)34-3)26(32)28(31)10-12-29(13-11-28)17-20(2)14-21-8-9-24-25(16-21)36-19-35-24/h5-9,15-16,20H,4,10-14,17-19H2,1-3H3
• InChIKey: MAGTXRRGFPBROB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-(3-methoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2423128
• LogD (pH = 7.4): 1.5448098
• Log P: 3.621604
• 摩尔折射率: 136.3619 cm^3
• 极化性: 53.100746 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.54
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 6