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

• ChemBase编号: 719668
• 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)cc(cc3)OC)CN(C2)Cc1c(nccc1)N)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1cccnc1N)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-25-13-4-5-14-15-9-22(8-12-3-2-6-21-17(12)20)10-19(15,18(23)24)11-26-16(14)7-13/h2-7,15H,8-11H2,1H3,(H2,20,21)(H,23,24)/t15-,19-/m1/s1
• InChIKey: RMDVTJHYIBIUNS-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(2-aminopyridin-3-yl)methyl]-11-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]-11-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]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8796916
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5628273
• LogD (pH = 7.4): -1.5148282
• Log P: -1.5101585
• 摩尔折射率: 96.592 cm^3
• 极化性: 36.848236 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: 1.55
• LOG S: -5.18
• 极化表面积: 97.91 Å^2
• 可自由旋转的化学键: 4