(5s,7s)-2-(1-hydroxy-2-methylpropan-2-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase编号: 219592
• 分子式: C14H24N2O2
• 平均质量: 252.35256
• 单一同位素质量: 252.18377802
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)C(CO)(C)C)C2)C)C
• Canonical SMILES: OCC(C1N2C[C@@]3(CN1C[C@](C2)(C3=O)C)C)(C)C
• InChI: InChI=1S/C14H24N2O2/c1-12(2,9-17)11-15-5-13(3)6-16(11)8-14(4,7-15)10(13)18/h11,17H,5-9H2,1-4H3/t11?,13-,14+
• InChIKey: QHJXJECFAWZKCC-QXMXGUDHSA-N

名称和登记号

名称

• IUPAC标准名: (5s,7s)-2-(1-hydroxy-2-methylpropan-2-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC传统名: (1r,5R,7S)-2-(1-hydroxy-2-methylpropan-2-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

登记号

• PubChem SID: 164275502
• PubChem CID: 16409489

理论计算性质

• Acid pKa: 15.038732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41177806
• LogD (pH = 7.4): 1.4707369
• Log P: 1.5328013
• 摩尔折射率: 70.315 cm^3
• 极化性: 28.07475 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds