8-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 534403
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C19H26N4O3/c1-22-11-19(10-15(22)18(25)26)5-7-23(8-6-19)17-13(16(20)24)9-12-3-2-4-14(12)21-17/h9,15H,2-8,10-11H2,1H3,(H2,20,24)(H,25,26)
• InChIKey: INZORDLXXPQRTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[3-(aminocarbonyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1673826
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9751693
• LogD (pH = 7.4): -1.4717532
• Log P: -1.464028
• 摩尔折射率: 98.9445 cm^3
• 极化性: 37.0822 Å^3
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -4.64
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 3