N-[(1R,3R)-3-aminocyclopentyl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide

• ChemBase编号: 686165
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: c1(cc(c(cc1)OCC)C)C(=O)CCC(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C18H26N2O3/c1-3-23-17-8-4-13(10-12(17)2)16(21)7-9-18(22)20-15-6-5-14(19)11-15/h4,8,10,14-15H,3,5-7,9,11,19H2,1-2H3,(H,20,22)/t14-,15-/m1/s1
• InChIKey: VSIMWBDIXDTDHQ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.966422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7372506
• LogD (pH = 7.4): -1.0429523
• Log P: 1.2733551
• 摩尔折射率: 90.0226 cm^3
• 极化性: 35.08431 Å^3
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.8
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 7