1-ethyl-8-(1-hydroxypropan-2-yl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 445391
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)CC)Cc1ncccc1
• Canonical SMILES: OCC(N1CCC2(CC1)N(CC)C(=O)N(C2=O)Cc1ccccn1)C
• InChI: InChI=1S/C18H26N4O3/c1-3-22-17(25)21(12-15-6-4-5-9-19-15)16(24)18(22)7-10-20(11-8-18)14(2)13-23/h4-6,9,14,23H,3,7-8,10-13H2,1-2H3
• InChIKey: NKSLNTYQYBKKSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(1-hydroxypropan-2-yl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(1-hydroxypropan-2-yl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(2-hydroxy-1-methylethyl)-3-(2-pyridinylmethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1496234
• LogD (pH = 7.4): -1.4413315
• Log P: -0.076361515
• 摩尔折射率: 93.7236 cm^3
• 极化性: 36.497074 Å^3
• 极化表面积: 76.98 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: 1
• Log P: -0.56
• LOG S: -2.08
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4