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

• ChemBase编号: 420985
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)C)Cc1ccccc1
• Canonical SMILES: OCC(N1CCC2(CC1)C(=O)N(C(=O)N2C)Cc1ccccc1)C
• InChI: InChI=1S/C18H25N3O3/c1-14(13-22)20-10-8-18(9-11-20)16(23)21(17(24)19(18)2)12-15-6-4-3-5-7-15/h3-7,14,22H,8-13H2,1-2H3
• InChIKey: LYBWZXUZQAWWSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.395978
• LogD (pH = 7.4): -0.7272715
• Log P: 0.70303106
• 摩尔折射率: 91.6541 cm^3
• 极化性: 35.539562 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4