2-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-1-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 468262
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)CC(=O)N1CCNCC1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CC(=O)N1CCNCC1)ccc(c3)OC
• InChI: InChI=1S/C19H27N3O4/c1-25-14-2-3-15-16-9-21(10-18(24)22-6-4-20-5-7-22)11-19(16,12-23)13-26-17(15)8-14/h2-3,8,16,20,23H,4-7,9-13H2,1H3/t16-,19-/m1/s1
• InChIKey: KSFSKNRGVMDJGA-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.978026
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.9120665
• LogD (pH = 7.4): -1.7102424
• Log P: -0.9381259
• 摩尔折射率: 97.6355 cm^3
• 极化性: 38.257298 Å^3
• 极化表面积: 74.27 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: 6
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.44
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 4