1-(adamantan-1-yl)-4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperazine

• ChemBase编号: 671138
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N2CCN(C34CC5CC(C4)CC(C3)C5)CC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H29N3O2/c25-20(18-19(17-1-2-17)26-13-22-18)23-3-5-24(6-4-23)21-10-14-7-15(11-21)9-16(8-14)12-21/h13-17H,1-12H2
• InChIKey: KSUFLWYCOZJRGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-1-yl)-4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperazine
• IUPAC传统名: 1-(adamantan-1-yl)-4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperazine
• 别名: 1-(1-adamantyl)-4-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.68222266
• LogD (pH = 7.4): 1.0751754
• Log P: 2.1608367
• 摩尔折射率: 99.2772 cm^3
• 极化性: 38.272324 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.19
• LOG S: -3.66
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3