(2R,6R)-11-methoxy-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: 383410
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1c(n(nc1)CCC)C)C(=O)O
• Canonical SMILES: CCCn1ncc(c1C)CN1C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)C(=O)O
• InChI: InChI=1S/C21H27N3O4/c1-4-7-24-14(2)15(9-22-24)10-23-11-18-17-6-5-16(27-3)8-19(17)28-13-21(18,12-23)20(25)26/h5-6,8-9,18H,4,7,10-13H2,1-3H3,(H,25,26)/t18-,21-/m1/s1
• InChIKey: HTOCCFZHSNUQKN-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-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)-11-methoxy-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*)-7-methoxy-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: 2.8858433
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.54823
• LogD (pH = 7.4): -0.55375457
• Log P: -0.547802
• 摩尔折射率: 117.0607 cm^3
• 极化性: 40.61766 Å^3
• 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -6.32
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6