methyl 5-cyano-2-methyl-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]pyridine-3-carboxylate

• ChemBase编号: 524295
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1(c2nc(c(cc2C#N)C(=O)OC)C)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H19N3O3/c1-9-11(17(21)22-2)5-10(6-18)16(19-9)20-7-12-13(8-20)15-4-3-14(12)23-15/h5,12-15H,3-4,7-8H2,1-2H3/t12-,13+,14+,15-
• InChIKey: ALYZDBWGWXLWIX-PYHGIMPFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-2-methyl-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-2-methyl-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyridine-3-carboxylate
• 别名: methyl 5-cyano-2-methyl-6-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4814414
• LogD (pH = 7.4): 1.4815512
• Log P: 1.4815526
• 摩尔折射率: 84.4969 cm^3
• 极化性: 31.871523 Å^3
• 极化表面积: 75.45 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: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.35
• 极化表面积: 75.45 Å^2
• 可自由旋转的化学键: 3