(2R,6R)-4-[(2-aminopyridin-3-yl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 665082
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)Cc1c(nccc1)N)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)Cc1cccnc1N)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-25-15-6-2-5-13-14-9-22(8-12-4-3-7-21-17(12)20)10-19(14,18(23)24)11-26-16(13)15/h2-7,14H,8-11H2,1H3,(H2,20,21)(H,23,24)/t14-,19-/m1/s1
• InChIKey: WBDDXXMBVRKHFI-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(2-aminopyridin-3-yl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-[(2-aminopyridin-3-yl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(2-aminopyridin-3-yl)methyl]-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8961165
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5646949
• LogD (pH = 7.4): -1.518072
• Log P: -1.51091
• 摩尔折射率: 96.592 cm^3
• 极化性: 36.84974 Å^3
• 极化表面积: 97.91 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: 1.57
• LOG S: -5.2
• 极化表面积: 97.91 Å^2
• 可自由旋转的化学键: 4