9-[(3-hydroxyphenyl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 717975
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(O)ccc1)CC2)CCc1cnccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C23H29N3O2/c27-21-5-1-3-20(15-21)17-25-13-9-23(10-14-25)8-6-22(28)26(18-23)12-7-19-4-2-11-24-16-19/h1-5,11,15-16,27H,6-10,12-14,17-18H2
• InChIKey: XPDORNVWXQTPCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-hydroxyphenyl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-hydroxyphenyl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-hydroxybenzyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.489008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6949599
• LogD (pH = 7.4): 1.1360023
• Log P: 2.016646
• 摩尔折射率: 110.9544 cm^3
• 极化性: 43.002953 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -1.73
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5