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

• ChemBase编号: 611817
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: C12C(C(=O)N(Cc3n[nH]c(c3)C)C)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C21H23N5O3/c1-13-8-15(24-23-13)11-25(2)19(27)17-16-5-6-21(29-16)12-26(20(28)18(17)21)10-14-4-3-7-22-9-14/h3-9,16-18H,10-12H2,1-2H3,(H,23,24)/t16-,17?,18?,21-/m0/s1
• InChIKey: XISIEZOFQQBMPG-RJPLPAITSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-oxo-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-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-oxo-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-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-oxo-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: 14.47703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46000648
• LogD (pH = 7.4): -0.38858217
• Log P: -0.38757047
• 摩尔折射率: 106.9503 cm^3
• 极化性: 40.408554 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -0.94
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5