1-methyl-1'-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 411011
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(c1c3c(ncn1)[nH]cc3)CCC2
• Canonical SMILES: O=C1N(C)c2c(C31CCCN(C3)c1ncnc3c1cc[nH]3)cccc2
• InChI: InChI=1S/C19H19N5O/c1-23-15-6-3-2-5-14(15)19(18(23)25)8-4-10-24(11-19)17-13-7-9-20-16(13)21-12-22-17/h2-3,5-7,9,12H,4,8,10-11H2,1H3,(H,20,21,22)
• InChIKey: JXAWOPNKDBQWRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.59

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.562238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9667836
• LogD (pH = 7.4): 2.270206
• Log P: 2.4624195
• 摩尔折射率: 96.6626 cm^3
• 极化性: 36.43811 Å^3
• 极化表面积: 65.12 Å^2