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

• ChemBase编号: 585997
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)Cc1n(ccn1)CCC)C(=O)O
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]2[C@@](C1)(COc1c2cccc1OC)C(=O)O
• InChI: InChI=1S/C20H25N3O4/c1-3-8-23-9-7-21-17(23)11-22-10-15-14-5-4-6-16(26-2)18(14)27-13-20(15,12-22)19(24)25/h4-7,9,15H,3,8,10-13H2,1-2H3,(H,24,25)/t15-,20-/m1/s1
• InChIKey: UTJIWEIUJAPGOY-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-10-methoxy-4-[(1-propyl-1H-imidazol-2-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)-10-methoxy-4-[(1-propylimidazol-2-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*)-6-methoxy-2-[(1-propyl-1H-imidazol-2-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 2.8779292
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.84535515
• LogD (pH = 7.4): -0.9563553
• Log P: -0.84344774
• 摩尔折射率: 100.1861 cm^3
• 极化性: 38.867313 Å^3

Provided by Chembridge

• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.75
• LOG S: -6.33