1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 568341
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(C(=O)Cc2cnccc2)CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C22H33N3O/c26-21(14-20-8-4-11-23-15-20)25-13-10-22(18-25)9-5-12-24(17-22)16-19-6-2-1-3-7-19/h4,8,11,15,19H,1-3,5-7,9-10,12-14,16-18H2
• InChIKey: WVUWMQHELGZULT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(pyridin-3-yl)ethanone
• 别名: 7-(cyclohexylmethyl)-2-(3-pyridinylacetyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.85285836
• LogD (pH = 7.4): 0.06311412
• Log P: 2.6957967
• 摩尔折射率: 105.3509 cm^3
• 极化性: 41.290142 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.54
• LOG S: -3.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4