8-({2-[(carboxymethyl)(methyl)amino]pyrimidin-5-yl}methyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 469403
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cnc(nc1)N(CC(=O)O)C)CC2)C
• Canonical SMILES: OC(=O)CN(c1ncc(cn1)CN1CCC2(CC1)CC(N(C2)C)C(=O)O)C
• InChI: InChI=1S/C18H27N5O4/c1-21(11-15(24)25)17-19-8-13(9-20-17)10-23-5-3-18(4-6-23)7-14(16(26)27)22(2)12-18/h8-9,14H,3-7,10-12H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: KJTAWWCURBMSFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({2-[(carboxymethyl)(methyl)amino]pyrimidin-5-yl}methyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-({2-[(carboxymethyl)(methyl)amino]pyrimidin-5-yl}methyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-({2-[(carboxymethyl)(methyl)amino]-5-pyrimidinyl}methyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 1.017015
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -5.1248207
• LogD (pH = 7.4): -5.1563177
• Log P: -5.124674
• 摩尔折射率: 100.4897 cm^3
• 极化性: 38.153156 Å^3
• 极化表面积: 110.1 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: 8
• 质子供体: 2
• Log P: 0.1
• LOG S: -4.11
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 6