(1R,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 481614
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C12C(C(=O)N3CCOCC3)[C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3
• Canonical SMILES: O=C1N(Cc2ccc(c(c2)C)C)C[C@]23C1C([C@@H](O3)C=C2)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H26N2O4/c1-14-3-4-16(11-15(14)2)12-24-13-22-6-5-17(28-22)18(19(22)21(24)26)20(25)23-7-9-27-10-8-23/h3-6,11,17-19H,7-10,12-13H2,1-2H3/t17-,18?,19?,22-/m0/s1
• InChIKey: ZUSXQHHYVBUOSN-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(3,4-dimethylbenzyl)-7-(morpholin-4-ylcarbonyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.34601
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.328754
• LogD (pH = 7.4): 1.328754
• Log P: 1.328754
• 摩尔折射率: 105.3366 cm^3
• 极化性: 40.301144 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 2.54
• LOG S: -3.51
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3