9-[2-(2-oxopiperidin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 627984
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CN1C(=O)CCCC1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)CN1CCCCC1=O
• InChI: InChI=1S/C22H30N4O3/c27-19-3-1-2-12-25(19)16-21(29)24-13-8-22(9-14-24)7-4-20(28)26(17-22)15-18-5-10-23-11-6-18/h5-6,10-11H,1-4,7-9,12-17H2
• InChIKey: ZXVXHPXIARIILN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2-oxopiperidin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2-oxopiperidin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-oxopiperidin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.47893
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5112316
• LogD (pH = 7.4): -0.40324733
• Log P: -0.40162772
• 摩尔折射率: 109.0736 cm^3
• 极化性: 42.195034 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.17
• LOG S: -2.26
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4