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

• ChemBase编号: 509247
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: C12(C(=O)Nc3c1cccc3)CN(c1c3c(ncn1)[nH]cc3)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)c1ncnc3c1cc[nH]3)cccc2
• InChI: InChI=1S/C18H17N5O/c24-17-18(13-4-1-2-5-14(13)22-17)7-3-9-23(10-18)16-12-6-8-19-15(12)20-11-21-16/h1-2,4-6,8,11H,3,7,9-10H2,(H,22,24)(H,19,20,21)
• InChIKey: VOBWQMUSFONJQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.028739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1027169
• LogD (pH = 7.4): 2.406139
• Log P: 2.5983534
• 摩尔折射率: 93.5467 cm^3
• 极化性: 34.597282 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.38
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 1