8-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 334504
• 分子式: C17H22ClN5O3
• 平均质量: 379.84128
• 单一同位素质量: 379.14111727
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C17H22ClN5O3/c1-11-8-13(20-26-11)14-12(15(18)22(3)19-14)9-23-6-4-17(5-7-23)10-21(2)16(24)25-17/h8H,4-7,9-10H2,1-3H3
• InChIKey: FRSANXPDCCZGRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6684708
• LogD (pH = 7.4): 0.94570607
• Log P: 1.269826
• 摩尔折射率: 108.5604 cm^3
• 极化性: 38.121265 Å^3
• 极化表面积: 76.63 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: 6
• 质子供体: 0
• Log P: 0.88
• LOG S: -1.71
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 3