1-[9-cyclohexyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(pyridin-3-yloxy)ethan-1-one

• ChemBase编号: 476028
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)COc2cnccc2)CC(C2(CC1)CCN(CC2)C1CCCCC1)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C1CCCCC1)C(=O)COc1cccnc1
• InChI: InChI=1S/C23H35N3O3/c27-17-19-16-26(22(28)18-29-21-7-4-11-24-15-21)14-10-23(19)8-12-25(13-9-23)20-5-2-1-3-6-20/h4,7,11,15,19-20,27H,1-3,5-6,8-10,12-14,16-18H2
• InChIKey: MIHCXQPMMSTMSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-cyclohexyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(pyridin-3-yloxy)ethan-1-one
• IUPAC传统名: 1-[9-cyclohexyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(pyridin-3-yloxy)ethanone
• 别名: {9-cyclohexyl-3-[(pyridin-3-yloxy)acetyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.384336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1741502
• LogD (pH = 7.4): -0.5990802
• Log P: 1.1659524
• 摩尔折射率: 113.0708 cm^3
• 极化性: 44.425423 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.73
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5