2-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-7-cyclopentyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 731056
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nc(nc2c1CCC2)N)N1CC2(C(=O)N(C3CCCC3)CCC2)CC1
• Canonical SMILES: Nc1nc2CCCc2c(n1)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C20H29N5O/c21-19-22-16-8-3-7-15(16)17(23-19)24-12-10-20(13-24)9-4-11-25(18(20)26)14-5-1-2-6-14/h14H,1-13H2,(H2,21,22,23)
• InChIKey: RTBWQDJSUXWMJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.689749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.108798
• LogD (pH = 7.4): 2.4303606
• Log P: 2.7903094
• 摩尔折射率: 103.5943 cm^3
• 极化性: 38.425083 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 2.75
• LOG S: -4.14
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2