N-(1-carbamoylcyclopentyl)-3-ethyl-5-hydroxyadamantane-1-carboxamide

• ChemBase编号: 601530
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C12(C(=O)NC3(C(=O)N)CCCC3)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C19H30N2O3/c1-2-16-7-13-8-17(10-16,12-18(24,9-13)11-16)15(23)21-19(14(20)22)5-3-4-6-19/h13,24H,2-12H2,1H3,(H2,20,22)(H,21,23)
• InChIKey: KFEUZZBRQVBMJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-3-ethyl-5-hydroxyadamantane-1-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-3-ethyl-5-hydroxyadamantane-1-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-3-ethyl-5-hydroxyadamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.630842
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4797764
• LogD (pH = 7.4): 1.4798054
• Log P: 1.479808
• 摩尔折射率: 90.2252 cm^3
• 极化性: 35.864544 Å^3
• 极化表面积: 92.42 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: 1.95
• LOG S: -3.31
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4