(1R,7S)-3-[(3-methoxyphenyl)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: 572321
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)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)Cc1cccc(c1)OC)O2)C
• InChI: InChI=1S/C21H24N2O4/c1-4-10-22(2)19(24)17-16-8-9-21(27-16)13-23(20(25)18(17)21)12-14-6-5-7-15(11-14)26-3/h4-9,11,16-18H,1,10,12-13H2,2-3H3/t16-,17?,18?,21-/m0/s1
• InChIKey: GQQXTDSQKWLJMM-RJPLPAITSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3-methoxyphenyl)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-methoxyphenyl)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-methoxybenzyl)-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: 16.351051
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0939901
• LogD (pH = 7.4): 1.0939902
• Log P: 1.0939902
• 摩尔折射率: 101.8056 cm^3
• 极化性: 39.076607 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.28
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6