(1S,3R)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]-N-phenylcyclopentane-1-carboxamide

• ChemBase编号: 543771
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C(=O)(Nc1ccccc1)[C@@H]1C[C@H](NC(=O)CCc2c(ncs2)C)CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C19H23N3O2S/c1-13-17(25-12-20-13)9-10-18(23)21-16-8-7-14(11-16)19(24)22-15-5-3-2-4-6-15/h2-6,12,14,16H,7-11H2,1H3,(H,21,23)(H,22,24)/t14-,16+/m0/s1
• InChIKey: ONLGWDYFOLDRMX-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]-N-phenylcyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]-N-phenylcyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-{[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]amino}-N-phenylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.014142
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4063134
• LogD (pH = 7.4): 2.4066427
• Log P: 2.406647
• 摩尔折射率: 99.3539 cm^3
• 极化性: 37.717903 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.92
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6