4,7,7-trimethyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 193163
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: C12(C(=O)N3[C@H]4C[C@@](C3)(CC(C4)(C)C)C)OC(=O)C(C1(C)C)(CC2)C
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C20H31NO3/c1-16(2)9-13-10-18(5,11-16)12-21(13)14(22)20-8-7-19(6,15(23)24-20)17(20,3)4/h13H,7-12H2,1-6H3/t13-,18-,19?,20?/m1/s1
• InChIKey: KUFRUMHEWLMNLW-FHAUCDFBSA-N

名称和登记号

名称

• IUPAC标准名: 4,7,7-trimethyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: 4,7,7-trimethyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one

登记号

• PubChem SID: 164249073
• PubChem CID: 16398019

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5800772
• LogD (pH = 7.4): 3.5800772
• Log P: 3.5800772
• 摩尔折射率: 91.1079 cm^3
• 极化性: 36.628548 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds