8-[6-(dimethylamino)pyrimidin-4-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 777486
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1cc(ncn1)N(C)C)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C18H29N5O2/c1-4-7-23-12-18(11-14(23)17(24)25)5-8-22(9-6-18)16-10-15(21(2)3)19-13-20-16/h10,13-14H,4-9,11-12H2,1-3H3,(H,24,25)
• InChIKey: BWQUHJQVBDKVLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-(dimethylamino)pyrimidin-4-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[6-(dimethylamino)pyrimidin-4-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[6-(dimethylamino)-4-pyrimidinyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.26708993
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.621834
• LogD (pH = 7.4): -0.42996314
• Log P: -0.32395127
• 摩尔折射率: 100.2446 cm^3
• 极化性: 37.187557 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: 2.04
• LOG S: -5.55
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5