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

• ChemBase编号: 326909
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CN1C(C)CCCC1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)CN1CCCCC1C
• InChI: InChI=1S/C23H34N4O2/c1-19-4-2-3-13-26(19)17-22(29)25-14-9-23(10-15-25)8-5-21(28)27(18-23)16-20-6-11-24-12-7-20/h6-7,11-12,19H,2-5,8-10,13-18H2,1H3
• InChIKey: NAYJHANAPLERCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7923398
• LogD (pH = 7.4): 0.08972891
• Log P: 0.9668475
• 摩尔折射率: 113.8669 cm^3
• 极化性: 44.33142 Å^3
• 极化表面积: 56.75 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: 1.82
• LOG S: -2.36
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4