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

• ChemBase编号: 648027
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cnc(cc1)N)c1c(OC2)c(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)c1ccc(nc1)N)C(=O)O
• InChI: InChI=1S/C19H19N3O5/c1-26-14-4-2-3-12-13-8-22(17(23)11-5-6-15(20)21-7-11)9-19(13,18(24)25)10-27-16(12)14/h2-7,13H,8-10H2,1H3,(H2,20,21)(H,24,25)/t13-,19-/m1/s1
• InChIKey: SIBRCKIAMFGORV-BFUOFWGJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4706075
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.301766
• LogD (pH = 7.4): -2.6826277
• Log P: -0.8960873
• 摩尔折射率: 96.9211 cm^3
• 极化性: 36.3814 Å^3
• 极化表面积: 114.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.0
• 极化表面积: 114.98 Å^2
• 可自由旋转的化学键: 3