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

• ChemBase编号: 699055
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccc(c1)OC)O2)C
• InChI: InChI=1S/C21H26N2O5/c1-22(9-10-26-2)19(24)17-16-7-8-21(28-16)13-23(20(25)18(17)21)12-14-5-4-6-15(11-14)27-3/h4-8,11,16-18H,9-10,12-13H2,1-3H3/t16-,17?,18?,21-/m0/s1
• InChIKey: IYVRXWIKBLLUMD-RJPLPAITSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-N-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-(3-methoxybenzyl)-N-(2-methoxyethyl)-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: 16.353523
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3157648
• LogD (pH = 7.4): 0.31576487
• Log P: 0.31576487
• 摩尔折射率: 103.6864 cm^3
• 极化性: 40.036453 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.77
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7