8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 554541
• 分子式: C24H27ClN4O4
• 平均质量: 470.94858
• 单一同位素质量: 470.17208304
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C24H27ClN4O4/c1-27-23(31)29(10-2-3-17-4-8-26-9-5-17)22(30)24(27)6-11-28(12-7-24)15-18-13-20-21(14-19(18)25)33-16-32-20/h4-5,8-9,13-14H,2-3,6-7,10-12,15-16H2,1H3
• InChIKey: LJFQFGMECLXHCH-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-methyl-3-[3-(pyridin-4-yl)propyl]-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-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methyl-3-[3-(4-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.31738472
• LogD (pH = 7.4): 2.077286
• Log P: 2.4438667
• 摩尔折射率: 123.3264 cm^3
• 极化性: 47.98555 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.54
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6