4-{2-[4-(hydroxymethyl)phenyl]acetyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 617196
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C19H27N3O3/c1-21-10-11-22(14-19(21)7-6-17(24)20-9-8-19)18(25)12-15-2-4-16(13-23)5-3-15/h2-5,23H,6-14H2,1H3,(H,20,24)
• InChIKey: AZKSYDPAPYIGSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(hydroxymethyl)phenyl]acetyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{2-[4-(hydroxymethyl)phenyl]acetyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[4-(hydroxymethyl)phenyl]acetyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• LogD (pH = 7.4): -1.0985229
• Log P: -0.3764653
• 摩尔折射率: 96.5613 cm^3
• 极化性: 37.372383 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.434442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8649828

Provided by Chembridge

• Log P: -0.55
• LOG S: -2.56
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2