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

• ChemBase编号: 618670
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)C
• InChI: InChI=1S/C22H25N5O3/c1-25(9-6-16-11-24-26(2)12-16)20(28)18-17-5-7-22(30-17)14-27(21(29)19(18)22)13-15-4-3-8-23-10-15/h3-5,7-8,10-12,17-19H,6,9,13-14H2,1-2H3/t17-,18?,19?,22-/m0/s1
• InChIKey: JHQDPCRATBDMGB-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-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-[2-(1-methylpyrazol-4-yl)ethyl]-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-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-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: 16.355572
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3286409
• LogD (pH = 7.4): -0.2572773
• Log P: -0.25626642
• 摩尔折射率: 122.2938 cm^3
• 极化性: 42.242535 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: -0.15
• LOG S: -1.46
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6