N-ethyl-6-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 675176
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: [C@@]12([C@H](CN(C1)c1ncc(C(=O)N(CC)C)cc1)c1c(OC2)cccc1)CO
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1C[C@H]2[C@](C1)(CO)COc1c2cccc1)C
• InChI: InChI=1S/C21H25N3O3/c1-3-23(2)20(26)15-8-9-19(22-10-15)24-11-17-16-6-4-5-7-18(16)27-14-21(17,12-24)13-25/h4-10,17,25H,3,11-14H2,1-2H3/t17-,21-/m1/s1
• InChIKey: GCWIWIRSBZNUAL-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4745297
• LogD (pH = 7.4): 1.5585938
• Log P: 1.5597866
• 摩尔折射率: 104.9922 cm^3
• 极化性: 39.337036 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.11
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4