7-fluoro-3-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 835558
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN1CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)Cc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C19H24FN3O/c1-22-7-4-19(5-8-22)6-9-23(13-19)12-15-10-14-2-3-16(20)11-17(14)21-18(15)24/h2-3,10-11H,4-9,12-13H2,1H3,(H,21,24)
• InChIKey: VZWHIXKKYGEYNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)-1H-quinolin-2-one
• 别名: 7-fluoro-3-[(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.0974455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.740974
• LogD (pH = 7.4): -2.380576
• Log P: 1.955245
• 摩尔折射率: 96.2898 cm^3
• 极化性: 35.81209 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.14
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2