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

• ChemBase编号: 338960
• 分子式: C25H31ClN4O4
• 平均质量: 486.99104
• 单一同位素质量: 486.20338317
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccc(c1)Cl)O)CC2)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(Cl)ccc1O)CCCc1cccnc1
• InChI: InChI=1S/C25H31ClN4O4/c1-34-15-14-30-24(33)29(11-3-5-19-4-2-10-27-17-19)23(32)25(30)8-12-28(13-9-25)18-20-16-21(26)6-7-22(20)31/h2,4,6-7,10,16-17,31H,3,5,8-9,11-15,18H2,1H3
• InChIKey: NZHKLJDZJVIZES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(5-chloro-2-hydroxybenzyl)-1-(2-methoxyethyl)-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• Log P: 2.37
• LOG S: -4.76
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 130.5839 cm^3
• 极化性: 50.478706 Å^3
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 7.70757
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.48217988
• LogD (pH = 7.4): 1.2243139
• Log P: 1.5044473