7-cyclopentyl-2-(3-fluoropyridin-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 854786
• 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(c2ncccc2F)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1ncccc1F)C1CCCC1
• InChI: InChI=1S/C18H24FN3O/c19-15-7-3-10-20-16(15)21-12-9-18(13-21)8-4-11-22(17(18)23)14-5-1-2-6-14/h3,7,10,14H,1-2,4-6,8-9,11-13H2
• InChIKey: NHVXJICBNPCLSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-(3-fluoropyridin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-(3-fluoropyridin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-(3-fluoro-2-pyridinyl)-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): 2.8906486
• LogD (pH = 7.4): 2.9071724
• Log P: 2.9073877
• 摩尔折射率: 87.8857 cm^3
• 极化性: 33.209145 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: 2.69
• LOG S: -3.81
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2