(2R)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-hydroxy-N-methyl-2-phenylacetamide

• ChemBase编号: 752270
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)[C@@H](c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)[C@@H](c1ccccc1)O)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H23N3O2/c1-21(18(23)17(22)13-8-4-2-5-9-13)12-16-14-10-6-3-7-11-15(14)19-20-16/h2,4-5,8-9,17,22H,3,6-7,10-12H2,1H3,(H,19,20)/t17-/m1/s1
• InChIKey: FFYACAYIQRFNAD-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-hydroxy-N-methyl-2-phenylacetamide
• IUPAC传统名: (2R)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-hydroxy-N-methyl-2-phenylacetamide
• 别名: (2R)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-hydroxy-N-methyl-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.450292
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3071787
• LogD (pH = 7.4): 2.3072853
• Log P: 2.3072908
• 摩尔折射率: 90.2119 cm^3
• 极化性: 34.237507 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.74
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4