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

• ChemBase编号: 616502
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)CCN1CCCCC1)C=C3)C(=O)N(CCn1nccc1)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCN1CCCCC1)O2)N(CCn1cccn1)C
• InChI: InChI=1S/C22H31N5O3/c1-24(12-15-27-11-5-8-23-27)20(28)18-17-6-7-22(30-17)16-26(21(29)19(18)22)14-13-25-9-3-2-4-10-25/h5-8,11,17-19H,2-4,9-10,12-16H2,1H3/t17-,18?,19?,22-/m0/s1
• InChIKey: VLPNJDIQNSSWQE-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-4-oxo-3-[2-(piperidin-1-yl)ethyl]-N-[2-(1H-pyrazol-1-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-3-[2-(piperidin-1-yl)ethyl]-N-[2-(pyrazol-1-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-2-(2-piperidin-1-ylethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.376297
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.812047
• LogD (pH = 7.4): -1.0395253
• Log P: -0.10546989
• 摩尔折射率: 124.7206 cm^3
• 极化性: 43.63365 Å^3
• 极化表面积: 70.91 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: 1.17
• LOG S: -2.8
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7