2-methyl-2-(2-{7-methyl-2,7-diazaspiro[4.4]nonan-2-yl}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid

• ChemBase编号: 591886
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CC2(CN(CC2)C)CC1)N1CCOCC1
• Canonical SMILES: CN1CCC2(C1)CCN(C2)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C20H31N5O3/c1-19(2,17(26)27)15-12-21-18(22-16(15)24-8-10-28-11-9-24)25-7-5-20(14-25)4-6-23(3)13-20/h12H,4-11,13-14H2,1-3H3,(H,26,27)
• InChIKey: WXFJBSJYBPQVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(2-{7-methyl-2,7-diazaspiro[4.4]nonan-2-yl}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid
• IUPAC传统名: 2-methyl-2-(2-{7-methyl-2,7-diazaspiro[4.4]nonan-2-yl}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid
• 别名: 2-methyl-2-[2-(7-methyl-2,7-diazaspiro[4.4]non-2-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid

理论计算性质

Provided by Chembridge

• LOG S: -5.27
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 1.36

JChem

• 摩尔折射率: 109.4772 cm^3
• 极化性: 40.85494 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.4101312
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.4403859
• LogD (pH = 7.4): -0.6012903
• Log P: -0.60027623