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

• ChemBase编号: 436786
• 分子式: C18H33N3O3
• 平均质量: 339.47292
• 单一同位素质量: 339.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)CCC(C)C)C(C)C
• Canonical SMILES: OCC(N1CCC2(CC1)C(=O)N(C(=O)N2CCC(C)C)C(C)C)C
• InChI: InChI=1S/C18H33N3O3/c1-13(2)6-9-20-17(24)21(14(3)4)16(23)18(20)7-10-19(11-8-18)15(5)12-22/h13-15,22H,6-12H2,1-5H3
• InChIKey: NKAVTLWKDOIKAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.12156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6933185
• LogD (pH = 7.4): -0.0018912174
• Log P: 1.362859
• 摩尔折射率: 94.6311 cm^3
• 极化性: 37.00016 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.63
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4