1-{4-[(1R,3S,4S)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 419841
• 分子式: C19H32N2O4
• 平均质量: 352.46838
• 单一同位素质量: 352.23620751
• SMILES: [C@]12(C([C@@]([C@H](C1)O)(CC2)C)(C)C)C(=O)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)[C@]12CC[C@@](C2(C)C)([C@H](C1)O)C
• InChI: InChI=1S/C19H32N2O4/c1-17(2)18(3)6-7-19(17,12-14(18)22)16(24)21-9-5-8-20(10-11-21)15(23)13-25-4/h14,22H,5-13H2,1-4H3/t14-,18+,19-/m0/s1
• InChIKey: LVXGFLMDMWJICU-KYNGSXCRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1R,3S,4S)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[(1R,3S,4S)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• 别名: (1S*,2S*,4R*)-4-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]carbonyl}-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

理论计算性质

JChem

• Acid pKa: 14.655775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08141341
• LogD (pH = 7.4): 0.081458636
• Log P: 0.08145923
• 摩尔折射率: 94.7623 cm^3
• 极化性: 37.301556 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.56
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3