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

• ChemBase编号: 750162
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1C(C(=O)O)CC2(C1)CCN(CC(=O)NCc1c(C)cccc1)CC2
• Canonical SMILES: O=C(CN1CCC2(CC1)CNC(C2)C(=O)O)NCc1ccccc1C
• InChI: InChI=1S/C19H27N3O3/c1-14-4-2-3-5-15(14)11-20-17(23)12-22-8-6-19(7-9-22)10-16(18(24)25)21-13-19/h2-5,16,21H,6-13H2,1H3,(H,20,23)(H,24,25)
• InChIKey: XWKVEAXACCJGMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.7475449
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5694802
• LogD (pH = 7.4): -1.883715
• Log P: -1.4699706
• 摩尔折射率: 95.9162 cm^3
• 极化性: 37.508266 Å^3
• 极化表面积: 81.67 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: 5
• 质子供体: 3
• Log P: 1.16
• LOG S: -4.78
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5