2-{9-[(3-hydroxy-4-methoxyphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide

• ChemBase编号: 407406
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)OC)O)CC2)CC(=O)N
• Canonical SMILES: COc1ccc(cc1O)CN1CCC2(CC1)CCC(=O)N(C2)CC(=O)N
• InChI: InChI=1S/C19H27N3O4/c1-26-16-3-2-14(10-15(16)23)11-21-8-6-19(7-9-21)5-4-18(25)22(13-19)12-17(20)24/h2-3,10,23H,4-9,11-13H2,1H3,(H2,20,24)
• InChIKey: MIXVAMFYYLQJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[(3-hydroxy-4-methoxyphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• IUPAC传统名: 2-{9-[(3-hydroxy-4-methoxyphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• 别名: 2-[9-(3-hydroxy-4-methoxybenzyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.865441
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6200466
• LogD (pH = 7.4): -0.84796387
• Log P: -0.11318599
• 摩尔折射率: 98.1137 cm^3
• 极化性: 38.058304 Å^3
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.95
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 5