3-[3-(dimethylamino)propyl]-8-[(3-hydroxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 385746
• 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)CCc1ccccc1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(c1)O)CCc1ccccc1)C
• InChI: InChI=1S/C27H36N4O3/c1-28(2)15-7-16-30-25(33)27(31(26(30)34)17-12-22-8-4-3-5-9-22)13-18-29(19-14-27)21-23-10-6-11-24(32)20-23/h3-6,8-11,20,32H,7,12-19,21H2,1-2H3
• InChIKey: XFFQGIZSUCUHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-8-[(3-hydroxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-8-[(3-hydroxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-8-(3-hydroxybenzyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.683342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2046642
• LogD (pH = 7.4): 0.0040394166
• Log P: 2.0906932
• 摩尔折射率: 135.176 cm^3
• 极化性: 52.160725 Å^3
• 极化表面积: 67.33 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: 2.94
• LOG S: -3.72
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 8