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

• ChemBase编号: 657905
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1c(nccc1)N)C(=O)O
• Canonical SMILES: Nc1ncccc1CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C18H19N3O3/c19-16-12(4-3-7-20-16)8-21-9-14-13-5-1-2-6-15(13)24-11-18(14,10-21)17(22)23/h1-7,14H,8-11H2,(H2,19,20)(H,22,23)/t14-,18-/m1/s1
• InChIKey: FDLJKVXFRODBRF-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0132535
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4051
• LogD (pH = 7.4): -1.3549963
• Log P: -1.351848
• 摩尔折射率: 90.1288 cm^3
• 极化性: 34.315037 Å^3
• 极化表面积: 88.68 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: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -5.14
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 3