N-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-({[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amino}methyl)phenyl}acetamide

• ChemBase编号: 553749
• 分子式: C27H41N3O3
• 平均质量: 455.63274
• 单一同位素质量: 455.31479219
• SMILES: N1(C(=O)c2cc(NC(=O)C)cc(c2)CNCCC2=C(CCCC2(C)C)C)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1cc(CNCCC2=C(C)CCCC2(C)C)cc(c1)NC(=O)C
• InChI: InChI=1S/C27H41N3O3/c1-18-8-7-10-27(5,6)25(18)9-11-28-15-22-12-23(14-24(13-22)29-21(4)31)26(32)30-16-19(2)33-20(3)17-30/h12-14,19-20,28H,7-11,15-17H2,1-6H3,(H,29,31)/t19-,20+
• InChIKey: PTMDFTZPXJNCCG-BGYRXZFFSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-({[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amino}methyl)phenyl}acetamide
• IUPAC传统名: N-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-({[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amino}methyl)phenyl}acetamide
• 别名: N-[3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-5-({[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]amino}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.915279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5783978
• LogD (pH = 7.4): 2.0905418
• Log P: 3.5876932
• 摩尔折射率: 135.5316 cm^3
• 极化性: 51.702526 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.91
• LOG S: -6.15
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7