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

• ChemBase编号: 459002
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1ncccc1)C)C=C3)C(CC)CC
• Canonical SMILES: CCC(N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1ccccn1)C)CC
• InChI: InChI=1S/C21H27N3O3/c1-4-15(5-2)24-13-21-10-9-16(27-21)17(18(21)20(24)26)19(25)23(3)12-14-8-6-7-11-22-14/h6-11,15-18H,4-5,12-13H2,1-3H3/t16-,17?,18?,21-/m0/s1
• InChIKey: QWQGHDNARHWRTM-RJPLPAITSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-4-oxo-3-(pentan-3-yl)-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)-N-methyl-4-oxo-3-(pentan-3-yl)-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-(1-ethylpropyl)-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: 16.35675
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1849395
• LogD (pH = 7.4): 1.2024112
• Log P: 1.2026389
• 摩尔折射率: 101.716 cm^3
• 极化性: 39.58378 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: 1.73
• LOG S: -2.11
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6