(2R)-N-(adamantan-1-ylmethyl)-N-(2-hydroxyethyl)oxolane-2-carboxamide

• ChemBase编号: 696823
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: C(=O)(N(CC12CC3CC(C2)CC(C1)C3)CCO)[C@@H]1OCCC1
• Canonical SMILES: OCCN(C(=O)[C@H]1CCCO1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H29NO3/c20-4-3-19(17(21)16-2-1-5-22-16)12-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16,20H,1-12H2/t13?,14?,15?,16-,18?/m1/s1
• InChIKey: ZSNGWNJWHMLRJC-QFQXCOSMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-(adamantan-1-ylmethyl)-N-(2-hydroxyethyl)oxolane-2-carboxamide
• IUPAC传统名: (2R)-N-(adamantan-1-ylmethyl)-N-(2-hydroxyethyl)oxolane-2-carboxamide
• 别名: (2R)-N-(1-adamantylmethyl)-N-(2-hydroxyethyl)tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5964836
• LogD (pH = 7.4): 1.5964836
• Log P: 1.5964836
• 摩尔折射率: 84.4758 cm^3
• 极化性: 33.49643 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.18
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5