2-[(3,5-difluorophenyl)methyl]-8-(1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 751727
• 分子式: C20H21F2N3O2
• 平均质量: 373.3964464
• 单一同位素质量: 373.16018337
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1[nH]ccc1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C20H21F2N3O2/c21-15-8-14(9-16(22)10-15)12-25-13-20(11-18(25)26)3-6-24(7-4-20)19(27)17-2-1-5-23-17/h1-2,5,8-10,23H,3-4,6-7,11-13H2
• InChIKey: DTFHCPZNICWFOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(1H-pyrrol-2-ylcarbonyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.760791
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7209749
• LogD (pH = 7.4): 1.7209749
• Log P: 1.7209752
• 摩尔折射率: 97.1726 cm^3
• 极化性: 36.207027 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.23
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3