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

• ChemBase编号: 700027
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: OCC(N1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)Cc1ccccn1)C
• InChI: InChI=1S/C23H28N4O3/c1-18(17-28)25-13-10-23(11-14-25)21(29)26(16-20-9-5-6-12-24-20)22(30)27(23)15-19-7-3-2-4-8-19/h2-9,12,18,28H,10-11,13-17H2,1H3
• InChIKey: IOZMJZLTKZCFCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-(1-hydroxypropan-2-yl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-(1-hydroxypropan-2-yl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(2-hydroxy-1-methylethyl)-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.12156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7924916
• LogD (pH = 7.4): -0.08940041
• Log P: 1.2913036
• 摩尔折射率: 113.5876 cm^3
• 极化性: 44.226555 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: 0.71
• LOG S: -2.9
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6