2-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-5-yl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 488721
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(c2c(C(=O)NC)cccn2)C[C@]2([C@@H](C1)COc1c(C2)cccc1)CO
• Canonical SMILES: CNC(=O)c1cccnc1N1C[C@@H]2[C@@](C1)(CO)Cc1c(OC2)cccc1
• InChI: InChI=1S/C20H23N3O3/c1-21-19(25)16-6-4-8-22-18(16)23-10-15-11-26-17-7-3-2-5-14(17)9-20(15,12-23)13-24/h2-8,15,24H,9-13H2,1H3,(H,21,25)/t15-,20-/m0/s1
• InChIKey: MLLMRZHMKSQSJY-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-5-yl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-5-yl]-N-methylpyridine-3-carboxamide
• 别名: 2-[(3aS*,10aS*)-10a-(hydroxymethyl)-3a,4,10,10a-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2(3H)-yl]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.061938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1655064
• LogD (pH = 7.4): 1.3073478
• Log P: 1.3095205
• 摩尔折射率: 100.0031 cm^3
• 极化性: 37.502705 Å^3
• 极化表面积: 74.69 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: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.07
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3