1-ethyl-4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-ylmethyl]-1H-pyrrole-2-carbonitrile

• ChemBase编号: 628285
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: [C@@H]12[C@@H]([C@@H]3O[C@H]1CC3)CN(C2)Cc1cn(c(c1)C#N)CC
• Canonical SMILES: N#Cc1cc(cn1CC)CN1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C16H21N3O/c1-2-19-8-11(5-12(19)6-17)7-18-9-13-14(10-18)16-4-3-15(13)20-16/h5,8,13-16H,2-4,7,9-10H2,1H3/t13-,14+,15+,16-
• InChIKey: FBGGMKRXGVCFGU-SYMSYNOKSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylmethyl]-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8759348
• LogD (pH = 7.4): -0.34606633
• Log P: 1.3836426
• 摩尔折射率: 78.1192 cm^3
• 极化性: 30.073818 Å^3
• 极化表面积: 41.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.54
• 极化表面积: 41.19 Å^2
• 可自由旋转的化学键: 3