8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 706584
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c12c(N3CCC4(OC(=O)NC4)CCC3)ncnc1[nH]cc2
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C14H17N5O2/c20-13-16-8-14(21-13)3-1-6-19(7-4-14)12-10-2-5-15-11(10)17-9-18-12/h2,5,9H,1,3-4,6-8H2,(H,16,20)(H,15,17,18)
• InChIKey: BPZOLBHRVSPUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.883313
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36362603
• LogD (pH = 7.4): 0.9422467
• Log P: 1.1373829
• 摩尔折射率: 77.5179 cm^3
• 极化性: 29.426592 Å^3
• 极化表面积: 83.14 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: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.17
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 1