2-methoxy-4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 711406
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: N1(c2c(c(ncc2)OC)C#N)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: COc1nccc(c1C#N)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C15H17N3O2/c1-19-15-9(6-16)12(4-5-17-15)18-7-10-11(8-18)14-3-2-13(10)20-14/h4-5,10-11,13-14H,2-3,7-8H2,1H3/t10-,11+,13+,14-
• InChIKey: CZNBZNOZMKUTNM-VWUVDNNOSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyridine-3-carbonitrile
• 别名: 2-methoxy-4-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.186997
• LogD (pH = 7.4): 1.1890085
• Log P: 1.1890342
• 摩尔折射率: 74.3433 cm^3
• 极化性: 28.180725 Å^3
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.79
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 2