(1S,3R)-N-(2-chlorophenyl)-3-[2-(2,5-dimethylphenyl)acetamido]cyclopentane-1-carboxamide

• ChemBase编号: 533250
• 分子式: C22H25ClN2O2
• 平均质量: 384.8991
• 单一同位素质量: 384.16045573
• SMILES: C(=O)(Nc1c(Cl)cccc1)[C@@H]1C[C@H](NC(=O)Cc2c(ccc(c2)C)C)CC1
• Canonical SMILES: O=C(Cc1cc(C)ccc1C)N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C22H25ClN2O2/c1-14-7-8-15(2)17(11-14)13-21(26)24-18-10-9-16(12-18)22(27)25-20-6-4-3-5-19(20)23/h3-8,11,16,18H,9-10,12-13H2,1-2H3,(H,24,26)(H,25,27)/t16-,18+/m0/s1
• InChIKey: NBGBPDUSNCMHDP-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N-(2-chlorophenyl)-3-[2-(2,5-dimethylphenyl)acetamido]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N-(2-chlorophenyl)-3-[2-(2,5-dimethylphenyl)acetamido]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N-(2-chlorophenyl)-3-{[(2,5-dimethylphenyl)acetyl]amino}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.61177
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.6703634
• LogD (pH = 7.4): 4.6703606
• Log P: 4.6703634
• 摩尔折射率: 109.9021 cm^3
• 极化性: 41.733788 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.75
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5