9-[(4-ethylphenyl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 570879
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(cc1)CC)CC2)CCc1cnccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C25H33N3O/c1-2-21-5-7-23(8-6-21)19-27-16-12-25(13-17-27)11-9-24(29)28(20-25)15-10-22-4-3-14-26-18-22/h3-8,14,18H,2,9-13,15-17,19-20H2,1H3
• InChIKey: DXWKNXZAQHJUEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-ethylphenyl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-ethylphenyl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-ethylbenzyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2079789
• LogD (pH = 7.4): 1.8346184
• Log P: 3.5526378
• 摩尔折射率: 118.6157 cm^3
• 极化性: 46.02759 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.86
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6