8-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 385373
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1c(N2CC3(CN(C(=O)CC3)C3CC3)CCC2)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1CCCC2(C1)CCC(=O)N(C2)C1CC1)C
• InChI: InChI=1S/C19H29N5O2/c1-13(2)26-16-10-15(21-18(20)22-16)23-9-3-7-19(11-23)8-6-17(25)24(12-19)14-4-5-14/h10,13-14H,3-9,11-12H2,1-2H3,(H2,20,21,22)
• InChIKey: DCORQGNSMOSZLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-amino-6-isopropoxypyrimidin-4-yl)-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2-amino-6-isopropoxy-4-pyrimidinyl)-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.34577
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.044779
• LogD (pH = 7.4): 2.212733
• Log P: 2.3182814
• 摩尔折射率: 102.2742 cm^3
• 极化性: 38.161118 Å^3
• 极化表面积: 84.58 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: 2.55
• LOG S: -4.0
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4