2-[(3,5-difluorophenyl)methyl]-8-(1-methylpiperidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 821277
• 分子式: C21H29F2N3O
• 平均质量: 377.4712664
• 单一同位素质量: 377.227869
• SMILES: N1(C(=O)CC2(C1)CCN(C1CCN(CC1)C)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: CN1CCC(CC1)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C21H29F2N3O/c1-24-6-2-19(3-7-24)25-8-4-21(5-9-25)13-20(27)26(15-21)14-16-10-17(22)12-18(23)11-16/h10-12,19H,2-9,13-15H2,1H3
• InChIKey: YVOXIZOEGDTMRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(1-methylpiperidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(1-methylpiperidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(1-methyl-4-piperidinyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.4486723
• LogD (pH = 7.4): -1.1098365
• Log P: 1.6668272
• 摩尔折射率: 103.0457 cm^3
• 极化性: 39.356533 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.24
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3