1-methyl-9-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 835138
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: C12(C(=O)NCCN1C)CCN(CC2)Cc1nc(ncc1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)CN1CCC2(CC1)N(C)CCNC2=O)C
• InChI: InChI=1S/C17H27N5O/c1-13(2)15-18-7-4-14(20-15)12-22-9-5-17(6-10-22)16(23)19-8-11-21(17)3/h4,7,13H,5-6,8-12H2,1-3H3,(H,19,23)
• InChIKey: ORSXMDFYYHUNJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[(2-isopropylpyrimidin-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(2-isopropylpyrimidin-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.69919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5880464
• LogD (pH = 7.4): 0.2693466
• Log P: 0.69309574
• 摩尔折射率: 90.894 cm^3
• 极化性: 35.203026 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.35
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3