7-(oxan-4-yl)-2-{2-[(trifluoromethyl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 367465
• 分子式: C16H23F3N2O3S
• 平均质量: 380.4256296
• 单一同位素质量: 380.13814827
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)CSC(F)(F)F)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCOCC1)CSC(F)(F)F
• InChI: InChI=1S/C16H23F3N2O3S/c17-16(18,19)25-10-13(22)20-7-5-15(11-20)4-1-6-21(14(15)23)12-2-8-24-9-3-12/h12H,1-11H2
• InChIKey: APTPFYZNXYPSIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(oxan-4-yl)-2-{2-[(trifluoromethyl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(oxan-4-yl)-2-{2-[(trifluoromethyl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(tetrahydro-2H-pyran-4-yl)-2-{[(trifluoromethyl)thio]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2842407
• LogD (pH = 7.4): 1.2842426
• Log P: 1.2842426
• 摩尔折射率: 88.0545 cm^3
• 极化性: 33.67233 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.44
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4