2-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 624154
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C16H23N5O/c1-17-13-11-4-2-5-12(11)19-15(20-13)21-9-7-16(10-21)6-3-8-18-14(16)22/h2-10H2,1H3,(H,18,22)(H,17,19,20)
• InChIKey: YQDZHKXDTKRXPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.161307
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.043632437
• LogD (pH = 7.4): 1.2729408
• Log P: 1.5136355
• 摩尔折射率: 87.7778 cm^3
• 极化性: 31.79832 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.17
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2