3-benzyl-8-(1-methoxypropan-2-yl)-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 494823
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)C)Cc1ccccc1
• Canonical SMILES: COCC(N1CCC2(CC1)C(=O)N(C(=O)N2C)Cc1ccccc1)C
• InChI: InChI=1S/C19H27N3O3/c1-15(14-25-3)21-11-9-19(10-12-21)17(23)22(18(24)20(19)2)13-16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3
• InChIKey: XLWKNWTYTRIUPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-(1-methoxypropan-2-yl)-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-(1-methoxypropan-2-yl)-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-(2-methoxy-1-methylethyl)-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8088126
• LogD (pH = 7.4): -0.17707056
• Log P: 1.3461576
• 摩尔折射率: 96.4053 cm^3
• 极化性: 37.449684 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.19
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4