9-[2-(3-hydroxyphenyl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 695736
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1cc(O)ccc1)CC2)Cc1ccncc1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C23H27N3O3/c27-20-3-1-2-19(14-20)15-22(29)25-12-8-23(9-13-25)7-4-21(28)26(17-23)16-18-5-10-24-11-6-18/h1-3,5-6,10-11,14,27H,4,7-9,12-13,15-17H2
• InChIKey: NDWGYAPBXSWBQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3-hydroxyphenyl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(3-hydroxyphenyl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-hydroxyphenyl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.438077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2295287
• LogD (pH = 7.4): 1.3336256
• Log P: 1.3391824
• 摩尔折射率: 110.5799 cm^3
• 极化性: 42.682423 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: 1.06
• LOG S: -1.09
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4