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

• ChemBase编号: 348077
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)CCC(=O)NC1CCCCC1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CCC(=O)NC1CCCCC1)ccc(c3)OC
• InChI: InChI=1S/C22H32N2O4/c1-27-17-7-8-18-19-12-24(13-22(19,14-25)15-28-20(18)11-17)10-9-21(26)23-16-5-3-2-4-6-16/h7-8,11,16,19,25H,2-6,9-10,12-15H2,1H3,(H,23,26)/t19-,22-/m1/s1
• InChIKey: PVKLLOMWNFGCNQ-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]propanamide
• IUPAC传统名: N-cyclohexyl-3-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]propanamide
• 别名: N-cyclohexyl-3-[(3aS*,9bS*)-3a-(hydroxymethyl)-7-methoxy-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.869243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.520935
• LogD (pH = 7.4): 0.21682128
• Log P: 1.4104097
• 摩尔折射率: 107.697 cm^3
• 极化性: 42.24156 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.94
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6