2-[4-(methylamino)pyrimidin-2-yl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 467253
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(c2nc(ccn2)NC)CC1
• Canonical SMILES: CNc1ccnc(n1)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C18H27N5O2/c1-19-15-3-8-20-17(21-15)22-10-7-18(13-22)6-2-9-23(16(18)24)14-4-11-25-12-5-14/h3,8,14H,2,4-7,9-13H2,1H3,(H,19,20,21)
• InChIKey: PUYYZSPJOCAXNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methylamino)pyrimidin-2-yl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[4-(methylamino)pyrimidin-2-yl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[4-(methylamino)-2-pyrimidinyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.40777788
• LogD (pH = 7.4): 0.6604563
• Log P: 0.81689614
• 摩尔折射率: 98.6926 cm^3
• 极化性: 36.338516 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.58
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3