8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 588037
• 分子式: C27H35ClN4O3
• 平均质量: 499.0448
• 单一同位素质量: 498.23976868
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccc(c1)Cl)O)CC2)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(Cl)ccc1O)CCCc1ccncc1)C
• InChI: InChI=1S/C27H35ClN4O3/c1-20(2)9-15-32-26(35)31(14-3-4-21-7-12-29-13-8-21)25(34)27(32)10-16-30(17-11-27)19-22-18-23(28)5-6-24(22)33/h5-8,12-13,18,20,33H,3-4,9-11,14-17,19H2,1-2H3
• InChIKey: LNIKSSHXVHQNFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(5-chloro-2-hydroxybenzyl)-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: 7.7077866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1514682
• LogD (pH = 7.4): 2.8817945
• Log P: 3.1622365
• 摩尔折射率: 137.9626 cm^3
• 极化性: 53.441406 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: 4.08
• LOG S: -5.81
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 8