2-methyl-8-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 439929
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C1CCN(CC1)Cc1ncccc1)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H32N4O2/c1-23-16-21(14-19(23)20(26)27)7-12-25(13-8-21)18-5-10-24(11-6-18)15-17-4-2-3-9-22-17/h2-4,9,18-19H,5-8,10-16H2,1H3,(H,26,27)
• InChIKey: NCMDVIZAQOSAQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-methyl-8-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-methyl-8-[1-(2-pyridinylmethyl)-4-piperidinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5008354
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.9858294
• LogD (pH = 7.4): -3.4697382
• Log P: -2.0091987
• 摩尔折射率: 106.1382 cm^3
• 极化性: 41.79558 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -3.29
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4