1-benzyl-8-[(4-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 475218
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: Oc1ccc(cc1)CN1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C27H28N4O3/c32-24-11-9-22(10-12-24)18-29-16-13-27(14-17-29)25(33)30(20-23-8-4-5-15-28-23)26(34)31(27)19-21-6-2-1-3-7-21/h1-12,15,32H,13-14,16-20H2
• InChIKey: RKSMGWHHQZONQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(4-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[(4-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(4-hydroxybenzyl)-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.535962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.096994385
• LogD (pH = 7.4): 1.8621181
• Log P: 2.7463546
• 摩尔折射率: 129.47 cm^3
• 极化性: 50.115864 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.6
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6