(1R,7S)-3-cycloheptyl-N-methyl-4-oxo-N-(pyrazin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 671975
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1nccnc1)C)C=C3)C1CCCCCC1
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C1CCCCCC1)O2)N(Cc1cnccn1)C
• InChI: InChI=1S/C22H28N4O3/c1-25(13-15-12-23-10-11-24-15)20(27)18-17-8-9-22(29-17)14-26(21(28)19(18)22)16-6-4-2-3-5-7-16/h8-12,16-19H,2-7,13-14H2,1H3/t17-,18?,19?,22-/m0/s1
• InChIKey: UCFHQGJZHLNICK-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-cycloheptyl-N-methyl-4-oxo-N-(pyrazin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-3-cycloheptyl-N-methyl-4-oxo-N-(pyrazin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-cycloheptyl-N-methyl-1-oxo-N-(pyrazin-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.35655
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4103749
• LogD (pH = 7.4): 0.41037783
• Log P: 0.41037786
• 摩尔折射率: 106.9589 cm^3
• 极化性: 41.66023 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.61
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4