1'-[6-(morpholin-4-yl)pyrimidin-4-yl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 630205
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C12(C(=O)Nc3c1cccc3)CN(c1cc(N3CCOCC3)ncn1)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)c1ncnc(c1)N1CCOCC1)cccc2
• InChI: InChI=1S/C20H23N5O2/c26-19-20(15-4-1-2-5-16(15)23-19)6-3-7-25(13-20)18-12-17(21-14-22-18)24-8-10-27-11-9-24/h1-2,4-5,12,14H,3,6-11,13H2,(H,23,26)
• InChIKey: LQFDJFJTPNAEAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[6-(morpholin-4-yl)pyrimidin-4-yl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[6-(morpholin-4-yl)pyrimidin-4-yl]-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-(6-morpholin-4-ylpyrimidin-4-yl)spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.179168
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3345194
• LogD (pH = 7.4): 2.5085664
• Log P: 2.6161304
• 摩尔折射率: 106.3242 cm^3
• 极化性: 38.531616 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.28
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2