2-(adamantan-1-yl)-N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 618011
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: C12(CC(=O)NC[C@@H]3[C@H](CNC3)CO)CC3CC(C2)CC(C1)C3
• Canonical SMILES: OC[C@H]1CNC[C@@H]1CNC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H30N2O2/c21-11-16-9-19-8-15(16)10-20-17(22)7-18-4-12-1-13(5-18)3-14(2-12)6-18/h12-16,19,21H,1-11H2,(H,20,22)/t12?,13?,14?,15-,16-,18?/m1/s1
• InChIKey: JEMKKONPNKNIJW-HYXCCBOESA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(1-adamantyl)-N-{[(3R*,4R*)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.326944
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.837579
• LogD (pH = 7.4): -2.5978122
• Log P: 0.400342
• 摩尔折射率: 86.2325 cm^3
• 极化性: 34.321262 Å^3
• 极化表面积: 61.36 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: 3
• Log P: 1.08
• LOG S: -2.35
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5