8-[3-(dimethylamino)pyrazin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 490850
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(c(nccn1)N(C)C)N1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)c1nccnc1N(C)C
• InChI: InChI=1S/C18H29N5O2/c1-4-9-23-13-18(12-14(23)17(24)25)5-10-22(11-6-18)16-15(21(2)3)19-7-8-20-16/h7-8,14H,4-6,9-13H2,1-3H3,(H,24,25)
• InChIKey: SDIMUTHKQGEUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(dimethylamino)pyrazin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[3-(dimethylamino)pyrazin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[3-(dimethylamino)-2-pyrazinyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2152274
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.82728386
• LogD (pH = 7.4): -0.8269412
• Log P: -0.8268597
• 摩尔折射率: 99.2665 cm^3
• 极化性: 37.193787 Å^3
• 极化表面积: 72.8 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: 1
• Log P: 2.09
• LOG S: -5.59
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5