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

• ChemBase编号: 684218
• 分子式: C18H18ClN3O4
• 平均质量: 375.80622
• 单一同位素质量: 375.09858375
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCn1ncc(c1)Cl)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C18H18ClN3O4/c19-12-7-20-22(8-12)6-5-16(23)21-9-14-13-3-1-2-4-15(13)26-11-18(14,10-21)17(24)25/h1-4,7-8,14H,5-6,9-11H2,(H,24,25)/t14-,18-/m1/s1
• InChIKey: QSLKTXKLWYPHIC-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-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-[3-(4-chloropyrazol-1-yl)propanoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6585095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56052744
• LogD (pH = 7.4): -2.0423949
• Log P: 1.2799313
• 摩尔折射率: 104.8369 cm^3
• 极化性: 36.25158 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.26
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4