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

• ChemBase编号: 704260
• 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(C(=O)CN(Cc3ncccc3)C)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CN(Cc1ccccn1)C)cccc3
• InChI: InChI=1S/C21H25N3O3/c1-23(10-16-6-4-5-9-22-16)12-20(26)24-11-18-17-7-2-3-8-19(17)27-15-21(18,13-24)14-25/h2-9,18,25H,10-15H2,1H3/t18-,21-/m1/s1
• InChIKey: FNZMQRVXPSVISW-WIYYLYMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20471796
• LogD (pH = 7.4): 0.3300714
• Log P: 0.3437463
• 摩尔折射率: 102.3504 cm^3
• 极化性: 40.008846 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.93
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5