N-(3-{[(1R,3R)-3-aminocyclopentyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide

• ChemBase编号: 541608
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(c1c(c(NC(=O)c2occc2)ccc1)C)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cccc(c1C)NC(=O)c1ccco1
• InChI: InChI=1S/C18H21N3O3/c1-11-14(17(22)20-13-8-7-12(19)10-13)4-2-5-15(11)21-18(23)16-6-3-9-24-16/h2-6,9,12-13H,7-8,10,19H2,1H3,(H,20,22)(H,21,23)/t12-,13-/m1/s1
• InChIKey: YGIKGPBUSSAZKV-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(1R,3R)-3-aminocyclopentyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide
• IUPAC传统名: N-(3-{[(1R,3R)-3-aminocyclopentyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide
• 别名: N-[3-({[(1R*,3R*)-3-aminocyclopentyl]amino}carbonyl)-2-methylphenyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.046782
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.5172744
• LogD (pH = 7.4): -0.96647996
• Log P: 1.184298
• 摩尔折射率: 92.6953 cm^3
• 极化性: 34.42579 Å^3
• 极化表面积: 97.36 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: 4
• 质子供体: 3
• Log P: 1.63
• LOG S: -2.98
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 4