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

• ChemBase编号: 530978
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C12C(C(=O)N(Cc3ncccc3)C)[C@H]3O[C@]1(CN(C2=O)CCOCC)C=C3
• Canonical SMILES: CCOCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C20H25N3O4/c1-3-26-11-10-23-13-20-8-7-15(27-20)16(17(20)19(23)25)18(24)22(2)12-14-6-4-5-9-21-14/h4-9,15-17H,3,10-13H2,1-2H3/t15-,16?,17?,20-/m0/s1
• InChIKey: WYFMYZUGOHTABO-QVUWHDNHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.363592
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3236558
• LogD (pH = 7.4): -0.30618414
• Log P: -0.30595645
• 摩尔折射率: 99.2927 cm^3
• 极化性: 38.46152 Å^3
• 极化表面积: 71.97 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: 0.33
• LOG S: -0.69
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7