8-cyclopropanecarbonyl-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 718652
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1ccncc1
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1ccncc1)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C19H25N3O3/c23-17(15-1-2-15)21-9-5-19(6-10-21)11-16(18(24)25)22(13-19)12-14-3-7-20-8-4-14/h3-4,7-8,15-16H,1-2,5-6,9-13H2,(H,24,25)
• InChIKey: YEDKIXOYBRASLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-cyclopropanecarbonyl-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(cyclopropylcarbonyl)-2-(4-pyridinylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2306076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9483038
• LogD (pH = 7.4): -1.9476726
• Log P: -1.9460232
• 摩尔折射率: 92.8797 cm^3
• 极化性: 36.286343 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.78
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4