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

• ChemBase编号: 755353
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: C12C(C(=O)N(Cc3c(n(nc3)C)C)C)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H25N5O3/c1-14-16(10-24-26(14)3)12-25(2)20(28)18-17-6-7-22(30-17)13-27(21(29)19(18)22)11-15-5-4-8-23-9-15/h4-10,17-19H,11-13H2,1-3H3/t17-,18?,19?,22-/m0/s1
• InChIKey: PXYODKOBJMQCIQ-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-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-[(1,5-dimethylpyrazol-4-yl)methyl]-N-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-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-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: 16.349789
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.41787753
• LogD (pH = 7.4): -0.34637892
• Log P: -0.3453663
• 摩尔折射率: 122.6885 cm^3
• 极化性: 42.1641 Å^3
• 极化表面积: 80.56 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: 0
• Log P: -0.11
• LOG S: -1.51
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5