2-[(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 385001
• 分子式: C19H23F3N2O3
• 平均质量: 384.3927296
• 单一同位素质量: 384.16607727
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CC(F)(F)F)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)CC(F)(F)F
• InChI: InChI=1S/C19H23F3N2O3/c1-27-15-4-2-3-14(9-15)12-24-13-18(10-16(24)25)5-7-23(8-6-18)17(26)11-19(20,21)22/h2-4,9H,5-8,10-13H2,1H3
• InChIKey: ATSBCMUNLKCEJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 10.868338
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4888012
• LogD (pH = 7.4): 1.4886557
• Log P: 1.4888033
• 摩尔折射率: 93.4556 cm^3
• 极化性: 35.232533 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.2
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5