(1s,4s)-4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamido]cyclohexane-1-carboxylic acid

• ChemBase编号: 475857
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)N[C@@H]1CC[C@H](C(=O)O)CC1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)N[C@@H]1CC[C@@H](CC1)C(=O)O
• InChI: InChI=1S/C18H21FN2O3/c1-10-14(13-3-2-4-15(19)17(13)20-10)9-16(22)21-12-7-5-11(6-8-12)18(23)24/h2-4,11-12,20H,5-9H2,1H3,(H,21,22)(H,23,24)/t11-,12+
• InChIKey: CFGPSGLHBPGOKM-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamido]cyclohexane-1-carboxylic acid
• IUPAC传统名: (1s,4s)-4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamido]cyclohexane-1-carboxylic acid
• 别名: cis-4-{[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino}cyclohexanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.508242
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4581184
• LogD (pH = 7.4): -0.31153694
• Log P: 2.490768
• 摩尔折射率: 87.7912 cm^3
• 极化性: 34.531296 Å^3
• 极化表面积: 82.19 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: 3
• Log P: 1.76
• LOG S: -3.13
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4