2-[(4-chlorophenyl)methyl]-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 712154
• 分子式: C21H22ClN5O
• 平均质量: 395.88528
• 单一同位素质量: 395.15128803
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC2(CN(C(=O)C2)Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H22ClN5O/c22-16-3-1-15(2-4-16)12-27-13-21(11-18(27)28)6-9-26(10-7-21)20-17-5-8-23-19(17)24-14-25-20/h1-5,8,14H,6-7,9-13H2,(H,23,24,25)
• InChIKey: RZCWZLBQVZNPQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.562929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4856721
• LogD (pH = 7.4): 2.7916691
• Log P: 2.9869533
• 摩尔折射率: 110.482 cm^3
• 极化性: 42.002098 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: 2.76
• LOG S: -4.44
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3