8-[(2-ethylpyrimidin-4-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 462469
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1nc(ncc1)CC)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1ccnc(n1)CC
• InChI: InChI=1S/C19H30N4O2/c1-3-9-23-14-19(12-16(23)18(24)25)6-10-22(11-7-19)13-15-5-8-20-17(4-2)21-15/h5,8,16H,3-4,6-7,9-14H2,1-2H3,(H,24,25)
• InChIKey: GEAJCZMQXOUUHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-ethylpyrimidin-4-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[(2-ethylpyrimidin-4-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(2-ethyl-4-pyrimidinyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7773734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1256354
• LogD (pH = 7.4): -1.3528367
• Log P: -0.7089692
• 摩尔折射率: 98.0322 cm^3
• 极化性: 38.190548 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -4.6
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6