2-(cyclopropylmethyl)-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 705906
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H25N5O/c25-16-4-7-19(12-24(16)10-14-2-3-14)6-1-9-23(11-19)18-15-5-8-20-17(15)21-13-22-18/h5,8,13-14H,1-4,6-7,9-12H2,(H,20,21,22)
• InChIKey: PPXSYDPWUPUKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.562627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5405594
• LogD (pH = 7.4): 1.8454909
• Log P: 2.039489
• 摩尔折射率: 97.4536 cm^3
• 极化性: 37.182697 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: 1.85
• LOG S: -3.25
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3