1-methyl-9-[2-(pyridin-3-yloxy)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 437790
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)COc1cnccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCNC2=O)COc1cccnc1
• InChI: InChI=1S/C16H22N4O3/c1-19-10-7-18-15(22)16(19)4-8-20(9-5-16)14(21)12-23-13-3-2-6-17-11-13/h2-3,6,11H,4-5,7-10,12H2,1H3,(H,18,22)
• InChIKey: MZPVNMXJGBUHMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-[2-(pyridin-3-yloxy)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-[2-(pyridin-3-yloxy)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[(pyridin-3-yloxy)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.697333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6453943
• LogD (pH = 7.4): -1.3947656
• Log P: -1.30556
• 摩尔折射率: 84.3899 cm^3
• 极化性: 32.886562 Å^3
• 极化表面积: 74.77 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: -0.9
• LOG S: -2.06
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3