8-(6-aminopyrimidin-4-yl)-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 838217
• 分子式: C19H21F2N5O
• 平均质量: 373.3997464
• 单一同位素质量: 373.17141676
• SMILES: N1(C(=O)CC2(C1)CCN(c1cc(ncn1)N)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)c1ncnc(c1)N
• InChI: InChI=1S/C19H21F2N5O/c20-14-2-1-13(7-15(14)21)10-26-11-19(9-18(26)27)3-5-25(6-4-19)17-8-16(22)23-12-24-17/h1-2,7-8,12H,3-6,9-11H2,(H2,22,23,24)
• InChIKey: GXYIXJDRKNSSEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-aminopyrimidin-4-yl)-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(6-aminopyrimidin-4-yl)-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(6-amino-4-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): 0.42796087
• LogD (pH = 7.4): 1.7499292
• Log P: 1.9676201
• 摩尔折射率: 100.0848 cm^3
• 极化性: 36.145195 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: 1.7
• LOG S: -3.37
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3