3,5-dimethyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]adamantane-1-carboxamide

• ChemBase编号: 609127
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: C12(C(=O)N[C@@H]3[C@@H](N4CCOCC4)COC3)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: O=C(C12CC3CC(C2)(CC(C1)(C3)C)C)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C21H34N2O3/c1-19-7-15-8-20(2,12-19)14-21(9-15,13-19)18(24)22-16-10-26-11-17(16)23-3-5-25-6-4-23/h15-17H,3-14H2,1-2H3,(H,22,24)/t15?,16-,17-,19?,20?,21?/m0/s1
• InChIKey: FMMFQGLGYRNPJR-JNYZNMLISA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]adamantane-1-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]adamantane-1-carboxamide
• 别名: 3,5-dimethyl-N-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.921556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7829264
• LogD (pH = 7.4): 2.0919974
• Log P: 2.0977817
• 摩尔折射率: 99.5659 cm^3
• 极化性: 39.888268 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.68
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3