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

• ChemBase编号: 625274
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCCO2)cc1)C)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H27N3O4/c1-25-23(29)27(17-18-5-3-2-4-6-18)22(28)24(25)9-11-26(12-10-24)16-19-7-8-20-21(15-19)31-14-13-30-20/h2-8,15H,9-14,16-17H2,1H3
• InChIKey: FKNVHVNHLAXKAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43951717
• LogD (pH = 7.4): 1.3345261
• Log P: 2.2141638
• 摩尔折射率: 116.513 cm^3
• 极化性: 45.13266 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.49
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4