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

• ChemBase编号: 706541
• 分子式: C26H32N4O5
• 平均质量: 480.55608
• 单一同位素质量: 480.23727014
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(OC)c2c(c1)OCO2)CCCc1cccnc1
• InChI: InChI=1S/C26H32N4O5/c1-3-30-25(32)29(11-5-7-19-6-4-10-27-16-19)24(31)26(30)8-12-28(13-9-26)17-20-14-21(33-2)23-22(15-20)34-18-35-23/h4,6,10,14-16H,3,5,7-9,11-13,17-18H2,1-2H3
• InChIKey: GCMKFSODRDYGPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.46439826
• LogD (pH = 7.4): 1.3834027
• Log P: 2.0389588
• 摩尔折射率: 129.7334 cm^3
• 极化性: 50.457253 Å^3
• 极化表面积: 84.44 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: 7
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.12
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 6