2-{9-[(2-fluoro-5-methoxyphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide

• ChemBase编号: 861075
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(ccc(c1)OC)F)CC2)CC(=O)N
• Canonical SMILES: COc1ccc(c(c1)CN1CCC2(CC1)CCC(=O)N(C2)CC(=O)N)F
• InChI: InChI=1S/C19H26FN3O3/c1-26-15-2-3-16(20)14(10-15)11-22-8-6-19(7-9-22)5-4-18(25)23(13-19)12-17(21)24/h2-3,10H,4-9,11-13H2,1H3,(H2,21,24)
• InChIKey: OAFTWSWAWGNSKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[(2-fluoro-5-methoxyphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• IUPAC传统名: 2-{9-[(2-fluoro-5-methoxyphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• 别名: 2-[9-(2-fluoro-5-methoxybenzyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.039429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9379952
• LogD (pH = 7.4): -0.18407938
• Log P: 0.4552573
• 摩尔折射率: 96.3492 cm^3
• 极化性: 37.132 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.57
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5