2-(1-methylpyrrolidin-3-yl)-9-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 516871
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: N1(C(=O)CCC2(C1)CCN(c1c3c(ncn1)[nH]cc3)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)c2ncnc3c2cc[nH]3)CCC1=O
• InChI: InChI=1S/C20H28N6O/c1-24-9-4-15(12-24)26-13-20(5-2-17(26)27)6-10-25(11-7-20)19-16-3-8-21-18(16)22-14-23-19/h3,8,14-15H,2,4-7,9-13H2,1H3,(H,21,22,23)
• InChIKey: IPFRKZZYKSHLFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpyrrolidin-3-yl)-9-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(1-methylpyrrolidin-3-yl)-9-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(1-methylpyrrolidin-3-yl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.563522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0673656
• LogD (pH = 7.4): 0.012714465
• Log P: 1.0698506
• 摩尔折射率: 106.2513 cm^3
• 极化性: 40.551067 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.8
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 2