(2R,6R)-4-{[6-(dimethylamino)pyridin-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: 692851
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1cnc(N(C)C)cc1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1ccc(nc1)N(C)C)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-23(2)19-7-4-14(9-22-19)10-24-11-17-16-6-5-15(27-3)8-18(16)28-13-21(17,12-24)20(25)26/h4-9,17H,10-13H2,1-3H3,(H,25,26)/t17-,21-/m1/s1
• InChIKey: WPQAKALNLOBKDW-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{[6-(dimethylamino)pyridin-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-{[6-(dimethylamino)pyridin-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-{[6-(dimethylamino)pyridin-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: 2.779478
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.595508
• LogD (pH = 7.4): -0.5760756
• Log P: -0.57241404
• 摩尔折射率: 106.3202 cm^3
• 极化性: 40.519978 Å^3
• 极化表面积: 75.13 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: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -6.06
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5