7-(2-cyclohexylethyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 461007
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: C12(C(=O)N(CCC3CCCCC3)CCC2)CN(Cc2ccncc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1ccncc1)CCC1CCCCC1
• InChI: InChI=1S/C22H33N3O/c26-21-22(11-16-24(18-22)17-20-7-12-23-13-8-20)10-4-14-25(21)15-9-19-5-2-1-3-6-19/h7-8,12-13,19H,1-6,9-11,14-18H2
• InChIKey: SSSJRPKVDFJYTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-cyclohexylethyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-cyclohexylethyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-cyclohexylethyl)-2-(4-pyridinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17435838
• LogD (pH = 7.4): 1.2991832
• Log P: 3.1297774
• 摩尔折射率: 105.4797 cm^3
• 极化性: 41.28903 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.37
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5