3-benzyl-8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 734547
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(OC)c2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C27H33N3O6/c1-33-14-6-11-30-26(32)29(18-20-7-4-3-5-8-20)25(31)27(30)9-12-28(13-10-27)17-21-15-22(34-2)24-23(16-21)35-19-36-24/h3-5,7-8,15-16H,6,9-14,17-19H2,1-2H3
• InChIKey: RPXPEJLBSUTXBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.23132397
• LogD (pH = 7.4): 1.5253528
• Log P: 2.1795776
• 摩尔折射率: 133.6946 cm^3
• 极化性: 52.047577 Å^3
• 极化表面积: 80.78 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: 7
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.07
• 极化表面积: 80.78 Å^2
• 可自由旋转的化学键: 7