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

• ChemBase编号: 357552
• 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(OCO2)cc1)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H27N3O4/c1-25-23(29)27(12-9-18-5-3-2-4-6-18)22(28)24(25)10-13-26(14-11-24)16-19-7-8-20-21(15-19)31-17-30-20/h2-8,15H,9-14,16-17H2,1H3
• InChIKey: JFNBTJXUNCPRIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(2-phenylethyl)-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): -0.011292036
• LogD (pH = 7.4): 1.7627772
• Log P: 2.6129258
• 摩尔折射率: 116.0775 cm^3
• 极化性: 45.13217 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.4
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5