2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]pyridine-4-carboxamide

• ChemBase编号: 489953
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: [C@@]12([C@H](CN(c3cc(C(=O)N)ccn3)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)c1nccc(c1)C(=O)N)cccc3
• InChI: InChI=1S/C18H19N3O3/c19-17(23)12-5-6-20-16(7-12)21-8-14-13-3-1-2-4-15(13)24-11-18(14,9-21)10-22/h1-7,14,22H,8-11H2,(H2,19,23)/t14-,18-/m1/s1
• InChIKey: ODVGXNJDFBSIQD-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]pyridine-4-carboxamide
• 别名: 2-[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.823242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.69009346
• LogD (pH = 7.4): 0.75473225
• Log P: 0.7556265
• 摩尔折射率: 90.4502 cm^3
• 极化性: 33.825443 Å^3
• 极化表面积: 88.68 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: 1.16
• LOG S: -2.56
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 3