9-[5-(propan-2-yl)pyrimidin-4-yl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 742615
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c(C(C)C)cncn1)N1CCC2(CN(C(=O)CC2)Cc2cnccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCN(CC2)c1ncncc1C(C)C
• InChI: InChI=1S/C22H29N5O/c1-17(2)19-13-24-16-25-21(19)26-10-7-22(8-11-26)6-5-20(28)27(15-22)14-18-4-3-9-23-12-18/h3-4,9,12-13,16-17H,5-8,10-11,14-15H2,1-2H3
• InChIKey: UMVVKSMSNJNBKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[5-(propan-2-yl)pyrimidin-4-yl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-isopropylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-isopropylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1863914
• LogD (pH = 7.4): 2.3856552
• Log P: 2.38859
• 摩尔折射率: 111.273 cm^3
• 极化性: 41.979584 Å^3
• 极化表面积: 62.22 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: 1.8
• LOG S: -2.2
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4