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

• ChemBase编号: 582278
• 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(CCCn1nccc1)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)N(CCCn1cccn1)C
• InChI: InChI=1S/C22H25N5O3/c1-25(10-4-12-27-11-3-9-24-27)20(28)18-17-6-7-22(30-17)15-26(21(29)19(18)22)14-16-5-2-8-23-13-16/h2-3,5-9,11,13,17-19H,4,10,12,14-15H2,1H3/t17-,18?,19?,22-/m0/s1
• InChIKey: HYSHTZABLUMHAF-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-4-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-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-[3-(pyrazol-1-yl)propyl]-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-[3-(1H-pyrazol-1-yl)propyl]-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: 16.355898
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.48012882
• LogD (pH = 7.4): -0.40873146
• Log P: -0.40772012
• 摩尔折射率: 121.8806 cm^3
• 极化性: 42.322617 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.18
• LOG S: -1.42
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7