8-[(6-chloro-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: 361570
• 分子式: C24H27ClN4O5
• 平均质量: 486.94798
• 单一同位素质量: 486.16699766
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2OCOc2cc1Cl)Cc1cccnc1
• InChI: InChI=1S/C24H27ClN4O5/c1-32-10-9-29-23(31)28(14-17-3-2-6-26-13-17)22(30)24(29)4-7-27(8-5-24)15-18-11-20-21(12-19(18)25)34-16-33-20/h2-3,6,11-13H,4-5,7-10,14-16H2,1H3
• InChIKey: AQFDODRDIXOLLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6-chloro-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-[(6-chloro-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-[(6-chloro-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.4106676
• LogD (pH = 7.4): 1.3020642
• Log P: 1.6636614
• 摩尔折射率: 125.0139 cm^3
• 极化性: 48.708893 Å^3
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.28
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 6