7-(cyclohexylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 816705
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(Cc2cnccc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1cccnc1)CC1CCCCC1
• InChI: InChI=1S/C21H31N3O/c25-20-21(9-5-12-24(20)16-18-6-2-1-3-7-18)10-13-23(17-21)15-19-8-4-11-22-14-19/h4,8,11,14,18H,1-3,5-7,9-10,12-13,15-17H2
• InChIKey: XKFAZBBGEBRBMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-(3-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): -0.5010234
• LogD (pH = 7.4): 1.0243893
• Log P: 2.7631624
• 摩尔折射率: 100.8017 cm^3
• 极化性: 39.44531 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: 3.29
• LOG S: -2.65
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4