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

• ChemBase编号: 762310
• 分子式: C26H32N4O6
• 平均质量: 496.55548
• 单一同位素质量: 496.23218476
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(OC)c2c(c1)OCO2)Cc1ccccn1
• InChI: InChI=1S/C26H32N4O6/c1-33-13-5-10-30-25(32)29(17-20-6-3-4-9-27-20)24(31)26(30)7-11-28(12-8-26)16-19-14-21(34-2)23-22(15-19)35-18-36-23/h3-4,6,9,14-15H,5,7-8,10-13,16-18H2,1-2H3
• InChIKey: HKEBINZXSYSYQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.3846089
• LogD (pH = 7.4): 0.38893268
• Log P: 1.043377
• 摩尔折射率: 131.0155 cm^3
• 极化性: 51.173607 Å^3
• 极化表面积: 93.67 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: 8
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.25
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 7