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

• ChemBase编号: 465474
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCO2)cc1)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H28N4O4/c1-26-23(30)28(12-2-3-18-6-10-25-11-7-18)22(29)24(26)8-13-27(14-9-24)16-19-4-5-20-21(15-19)32-17-31-20/h4-7,10-11,15H,2-3,8-9,12-14,16-17H2,1H3
• InChIKey: KCGPAVVQYADXFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzodioxol-5-ylmethyl)-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): -0.9010959
• LogD (pH = 7.4): 0.9879301
• Log P: 1.839822
• 摩尔折射率: 118.5216 cm^3
• 极化性: 46.085304 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: 1.37
• LOG S: -2.98
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6