8-(4-aminopyrimidin-2-yl)-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 767240
• 分子式: C19H21F2N5O
• 平均质量: 373.3997464
• 单一同位素质量: 373.17141676
• SMILES: n1c(N2CCC3(CN(C(=O)C3)Cc3cc(c(cc3)F)F)CC2)nccc1N
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)c1nccc(n1)N
• InChI: InChI=1S/C19H21F2N5O/c20-14-2-1-13(9-15(14)21)11-26-12-19(10-17(26)27)4-7-25(8-5-19)18-23-6-3-16(22)24-18/h1-3,6,9H,4-5,7-8,10-12H2,(H2,22,23,24)
• InChIKey: YXBHZRHDGYFIRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-aminopyrimidin-2-yl)-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(4-aminopyrimidin-2-yl)-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(4-amino-2-pyrimidinyl)-2-(3,4-difluorobenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.787361
• LogD (pH = 7.4): 1.863411
• Log P: 2.0519485
• 摩尔折射率: 99.7173 cm^3
• 极化性: 36.149227 Å^3
• 极化表面积: 75.35 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3