(1R,7S)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(prop-2-en-1-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 602116
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3)C(=O)N(CC=C)C
• Canonical SMILES: C=CCN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(c(c1)C)C)O2)C
• InChI: InChI=1S/C22H26N2O3/c1-5-10-23(4)20(25)18-17-8-9-22(27-17)13-24(21(26)19(18)22)12-16-7-6-14(2)15(3)11-16/h5-9,11,17-19H,1,10,12-13H2,2-4H3/t17-,18?,19?,22-/m0/s1
• InChIKey: SOPFNTKEHBCJOT-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(prop-2-en-1-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(prop-2-en-1-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-N-allyl-2-(3,4-dimethylbenzyl)-N-methyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.35106
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2785041
• LogD (pH = 7.4): 2.2785041
• Log P: 2.2785041
• 摩尔折射率: 105.4248 cm^3
• 极化性: 40.07624 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.13
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5