7-(cyclobutylmethyl)-2-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 744353
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(c2c3c(ncn2)[nH]cc3)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1ncnc2c1cc[nH]2)CC1CCC1
• InChI: InChI=1S/C19H25N5O/c25-18-19(6-2-9-23(18)11-14-3-1-4-14)7-10-24(12-19)17-15-5-8-20-16(15)21-13-22-17/h5,8,13-14H,1-4,6-7,9-12H2,(H,20,21,22)
• InChIKey: RNJOERWANDEIAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.562402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8985944
• LogD (pH = 7.4): 2.2026086
• Log P: 2.395516
• 摩尔折射率: 97.6594 cm^3
• 极化性: 37.182693 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.42
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3