8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 657924
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C13H15N5O2/c19-12-15-7-13(20-12)2-5-18(6-3-13)11-9-1-4-14-10(9)16-8-17-11/h1,4,8H,2-3,5-7H2,(H,15,19)(H,14,16,17)
• InChIKey: WPGSVPBYAPRUCR-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[4.5]decan-2-one
• IUPAC传统名: 8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.82715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8805549
• LogD (pH = 7.4): 0.4251215
• Log P: 0.6200202
• 摩尔折射率: 72.8733 cm^3
• 极化性: 27.593403 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: 0.38
• LOG S: -1.52
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 1