(2R,6R)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 552894
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1c(n(nc1)CCC)C)C(=O)O
• Canonical SMILES: CCCn1ncc(c1C)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-3-8-23-14(2)15(9-21-23)10-22-11-17-16-6-4-5-7-18(16)26-13-20(17,12-22)19(24)25/h4-7,9,17H,3,8,10-13H2,1-2H3,(H,24,25)/t17-,20-/m1/s1
• InChIKey: QHBRMMOCHDXKGD-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(5-methyl-1-propyl-1H-pyrazol-4-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-[(5-methyl-1-propylpyrazol-4-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-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0076528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3908217
• LogD (pH = 7.4): -0.39441976
• Log P: -0.39015394
• 摩尔折射率: 110.5975 cm^3
• 极化性: 38.08618 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -6.28
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5