N-{3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl}propanamide

• ChemBase编号: 506748
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)c2cc(NC(=O)CC)ccc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C20H28N2O2/c1-5-17(23)21-15-8-6-7-14(9-15)18(24)22-13-20(4)11-16(22)10-19(2,3)12-20/h6-9,16H,5,10-13H2,1-4H3,(H,21,23)/t16-,20-/m1/s1
• InChIKey: MBMWQWJIAXEYGG-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl}propanamide
• IUPAC传统名: N-{3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl}propanamide
• 别名: N-(3-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}phenyl)propanamide

理论计算性质

JChem

• 摩尔折射率: 96.9947 cm^3
• 极化性: 36.83637 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.839228
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4206932
• LogD (pH = 7.4): 3.4206932
• Log P: 3.4206934

Provided by Chembridge

• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.75