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

• ChemBase编号: 551838
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)CCCc1ccncc1)C
• InChI: InChI=1S/C27H36N4O3/c1-21(2)10-16-31-26(34)30(15-4-6-22-8-13-28-14-9-22)25(33)27(31)11-17-29(18-12-27)20-23-5-3-7-24(32)19-23/h3,5,7-9,13-14,19,21,32H,4,6,10-12,15-18,20H2,1-2H3
• InChIKey: RRXPSWYXPMGZJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-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-[(3-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-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: 9.453736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7578369
• LogD (pH = 7.4): 2.6414435
• Log P: 3.311941
• 摩尔折射率: 133.1578 cm^3
• 极化性: 51.574577 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: 3.12
• LOG S: -5.36
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 8