6-ethyl-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 459541
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)c2cc(=O)[nH]c(c2)CC)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C18H26N2O2/c1-5-13-6-12(7-15(21)19-13)16(22)20-11-18(4)9-14(20)8-17(2,3)10-18/h6-7,14H,5,8-11H2,1-4H3,(H,19,21)/t14-,18-/m1/s1
• InChIKey: HZQUUCWDRFPHRZ-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1H-pyridin-2-one
• 别名: 6-ethyl-4-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.937914
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.028124
• LogD (pH = 7.4): 2.0280178
• Log P: 2.0281293
• 摩尔折射率: 88.5782 cm^3
• 极化性: 33.628914 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.61
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2