9-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 518209
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C22H33N5O2/c1-23-20-17-5-2-6-18(17)24-21(25-20)26-11-9-22(10-12-26)8-7-19(28)27(15-22)14-16-4-3-13-29-16/h16H,2-15H2,1H3,(H,23,24,25)
• InChIKey: RHDXOPKIBHQUEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.52523184
• LogD (pH = 7.4): 1.8433601
• Log P: 2.0885348
• 摩尔折射率: 115.4784 cm^3
• 极化性: 42.809696 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.91
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4