8-(5-hydroxypyridine-2-carbonyl)-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 585738
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)c2ncc(cc2)O)CC2(CN(C(=O)CC2)CCc2ccccc2)CCC1
• Canonical SMILES: Oc1ccc(nc1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c27-19-7-8-20(24-15-19)22(29)26-13-4-11-23(17-26)12-9-21(28)25(16-23)14-10-18-5-2-1-3-6-18/h1-3,5-8,15,27H,4,9-14,16-17H2
• InChIKey: URUPXMCVNQBIJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-hydroxypyridine-2-carbonyl)-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-hydroxypyridine-2-carbonyl)-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-hydroxy-2-pyridinyl)carbonyl]-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 7.823005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1874037
• LogD (pH = 7.4): 2.0535638
• Log P: 2.189436
• 摩尔折射率: 110.7575 cm^3
• 极化性: 42.479618 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.08
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4