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

• ChemBase编号: 414229
• 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)CCc1ccncc1)C=C3)C(=O)N(CCn1nccc1)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCc1ccncc1)O2)N(CCn1cccn1)C
• InChI: InChI=1S/C22H25N5O3/c1-25(13-14-27-11-2-8-24-27)20(28)18-17-3-7-22(30-17)15-26(21(29)19(18)22)12-6-16-4-9-23-10-5-16/h2-5,7-11,17-19H,6,12-15H2,1H3/t17-,18?,19?,22-/m0/s1
• InChIKey: LQEHFMIOUBHRIW-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-4-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-3-[2-(pyridin-4-yl)ethyl]-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-[2-(pyrazol-1-yl)ethyl]-3-[2-(pyridin-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-N-methyl-1-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-2-(2-pyridin-4-ylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.382238
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.29544383
• LogD (pH = 7.4): -0.18075648
• Log P: -0.17901865
• 摩尔折射率: 121.7702 cm^3
• 极化性: 42.324287 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: 0.46
• LOG S: -1.42
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7