N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(3-hydroxyadamantan-1-yl)acetamide

• ChemBase编号: 330659
• 分子式: C22H29NO3
• 平均质量: 355.47056
• 单一同位素质量: 355.21474379
• SMILES: C12(CC3(CC(C2)CC(C1)C3)O)CC(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(CC12CC3CC(C1)CC(C2)(C3)O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C22H29NO3/c24-20(23-13-18-6-5-17-3-1-2-4-19(17)26-18)12-21-8-15-7-16(9-21)11-22(25,10-15)14-21/h1-4,15-16,18,25H,5-14H2,(H,23,24)/t15?,16?,18-,21?,22?/m1/s1
• InChIKey: FBOGLGBXNINBJA-NUEPLDHNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(3-hydroxyadamantan-1-yl)acetamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(3-hydroxyadamantan-1-yl)acetamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-2-(3-hydroxy-1-adamantyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.688068
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6022098
• LogD (pH = 7.4): 2.6022108
• Log P: 2.6022108
• 摩尔折射率: 99.4715 cm^3
• 极化性: 39.30559 Å^3
• 极化表面积: 58.56 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: 2
• Log P: 2.89
• LOG S: -4.26
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4