8-(cyclopentylcarbamoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 656655
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: C(=O)(N1CCC2(CN(C(C(=O)O)C2)C)CC1)NC1CCCC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)NC1CCCC1
• InChI: InChI=1S/C16H27N3O3/c1-18-11-16(10-13(18)14(20)21)6-8-19(9-7-16)15(22)17-12-4-2-3-5-12/h12-13H,2-11H2,1H3,(H,17,22)(H,20,21)
• InChIKey: RVDDALQWRPNBKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclopentylcarbamoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(cyclopentylcarbamoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(cyclopentylamino)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5039482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9868956
• LogD (pH = 7.4): -1.9877093
• Log P: -1.986894
• 摩尔折射率: 83.0114 cm^3
• 极化性: 32.431587 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -4.51
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2