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

• ChemBase编号: 856612
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3)C(=O)N(C/C=C/c1ccccc1)C
• Canonical SMILES: CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H25N3O3/c1-27(14-6-10-18-7-3-2-4-8-18)23(29)21-20-11-12-25(31-20)17-28(24(30)22(21)25)16-19-9-5-13-26-15-19/h2-13,15,20-22H,14,16-17H2,1H3/b10-6+/t20-,21?,22?,25-/m0/s1
• InChIKey: MNVJEXCYQVXUJA-XWNWURQPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.350687
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5648555
• LogD (pH = 7.4): 1.6361184
• Log P: 1.637128
• 摩尔折射率: 118.954 cm^3
• 极化性: 45.315823 Å^3
• 极化表面积: 62.74 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: 2.09
• LOG S: -1.63
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6