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

• ChemBase编号: 697870
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: OCC(N1CCC2(CC1)C(=O)N(C(=O)N2CCC(C)C)CCCc1ccncc1)C
• InChI: InChI=1S/C23H36N4O3/c1-18(2)8-14-27-22(30)26(13-4-5-20-6-11-24-12-7-20)21(29)23(27)9-15-25(16-10-23)19(3)17-28/h6-7,11-12,18-19,28H,4-5,8-10,13-17H2,1-3H3
• InChIKey: YMHHUZVPKPNQMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-hydroxypropan-2-yl)-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-hydroxypropan-2-yl)-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-hydroxy-1-methylethyl)-1-(3-methylbutyl)-3-[3-(4-pyridinyl)propyl]-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): -1.343371
• LogD (pH = 7.4): 0.4630129
• Log P: 1.8295066
• 摩尔折射率: 117.2754 cm^3
• 极化性: 45.687046 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.79
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 8