1,4-dimethyl-9-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 347357
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C23H31N5/c1-26-15-16-27(2)23(17-26)11-13-28(14-12-23)22-19-9-6-10-20(19)24-21(25-22)18-7-4-3-5-8-18/h3-5,7-8H,6,9-17H2,1-2H3
• InChIKey: IDPLRPWGAQIBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-9-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,4-dimethyl-9-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,4-dimethyl-9-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2953056
• LogD (pH = 7.4): 1.8004997
• Log P: 3.7725735
• 摩尔折射率: 126.7237 cm^3
• 极化性: 44.632484 Å^3
• 极化表面积: 35.5 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: 0
• Log P: 2.88
• LOG S: -3.4
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 2