8-[6-(propan-2-yl)pyridin-2-yl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 424759
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc(C(C)C)ccc1)CCC2)Cc1cnccc1
• Canonical SMILES: CC(c1cccc(n1)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1)C
• InChI: InChI=1S/C23H30N4O/c1-18(2)20-7-3-8-21(25-20)26-13-5-10-23(16-26)11-9-22(28)27(17-23)15-19-6-4-12-24-14-19/h3-4,6-8,12,14,18H,5,9-11,13,15-17H2,1-2H3
• InChIKey: PORFVEDZNBUFBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-(propan-2-yl)pyridin-2-yl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(6-isopropylpyridin-2-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(6-isopropyl-2-pyridinyl)-2-(3-pyridinylmethyl)-2,8-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): 2.0292997
• LogD (pH = 7.4): 3.2710776
• Log P: 3.3802185
• 摩尔折射率: 111.8999 cm^3
• 极化性: 42.877316 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.97
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4