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

• ChemBase编号: 342305
• 分子式: C25H30N4O6
• 平均质量: 482.5289
• 单一同位素质量: 482.2165347
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(OC)c2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C25H30N4O6/c1-32-11-10-29-24(31)28(16-18-4-3-7-26-14-18)23(30)25(29)5-8-27(9-6-25)15-19-12-20(33-2)22-21(13-19)34-17-35-22/h3-4,7,12-14H,5-6,8-11,15-17H2,1-2H3
• InChIKey: NZYAKQZACHYDMA-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-(2-methoxyethyl)-3-(pyridin-3-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-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyethyl)-3-(3-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): -1.5806874
• LogD (pH = 7.4): 0.24672024
• Log P: 0.9019454
• 摩尔折射率: 126.6723 cm^3
• 极化性: 49.339077 Å^3
• 极化表面积: 93.67 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: 8
• 质子供体: 0
• Log P: 0.88
• LOG S: -0.9
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 6