7-cyclopentyl-2-(5-fluoropyridin-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 698058
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(c2ncc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(nc1)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C18H24FN3O/c19-14-6-7-16(20-12-14)21-11-9-18(13-21)8-3-10-22(17(18)23)15-4-1-2-5-15/h6-7,12,15H,1-5,8-11,13H2
• InChIKey: VRTKYUBUADZTFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-(5-fluoropyridin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-(5-fluoropyridin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-(5-fluoropyridin-2-yl)-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): 2.9019017
• LogD (pH = 7.4): 2.907318
• Log P: 2.9073877
• 摩尔折射率: 87.8857 cm^3
• 极化性: 33.208397 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.58
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2