8-[(6-methylpyridin-2-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 778857
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1nc(ccc1)C)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C19H29N3O2/c1-3-9-22-14-19(12-17(22)18(23)24)7-10-21(11-8-19)13-16-6-4-5-15(2)20-16/h4-6,17H,3,7-14H2,1-2H3,(H,23,24)
• InChIKey: PMJMHFCJJOKZEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6-methylpyridin-2-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[(6-methylpyridin-2-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(6-methyl-2-pyridinyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6233706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.413585
• LogD (pH = 7.4): -1.6326253
• Log P: -0.91487604
• 摩尔折射率: 94.5512 cm^3
• 极化性: 37.23724 Å^3
• 极化表面积: 56.67 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: 1.64
• LOG S: -3.79
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5