8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 592642
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCCO2)cc1)C)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1C)CCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H26N4O4/c1-25-22(29)27(16-18-3-2-8-24-14-18)21(28)23(25)6-9-26(10-7-23)15-17-4-5-19-20(13-17)31-12-11-30-19/h2-5,8,13-14H,6-7,9-12,15-16H2,1H3
• InChIKey: AFDCKUHVYQRXCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-(3-pyridinylmethyl)-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): -1.7289218
• LogD (pH = 7.4): 0.11585242
• Log P: 0.99649125
• 摩尔折射率: 114.3561 cm^3
• 极化性: 44.248905 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.57
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 4