2-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 828651
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CN1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C19H27N3O4/c1-26-16-5-3-2-4-14(16)11-21-17(23)12-22-13-19(6-8-20-9-7-19)10-15(22)18(24)25/h2-5,15,20H,6-13H2,1H3,(H,21,23)(H,24,25)
• InChIKey: ALUMARRHGLOXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-{2-[(2-methoxybenzyl)amino]-2-oxoethyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3301829
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.174518
• LogD (pH = 7.4): -3.4838524
• Log P: -2.2893474
• 摩尔折射率: 97.3382 cm^3
• 极化性: 38.276424 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.91
• LOG S: -4.68
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6