N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}adamantane-1-carboxamide

• ChemBase编号: 529032
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: C12(C(=O)NCC3CN(Cc4nc[nH]c4)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)NCC1CCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C20H30N4O/c25-19(20-6-15-3-16(7-20)5-17(4-15)8-20)22-9-14-1-2-24(11-14)12-18-10-21-13-23-18/h10,13-17H,1-9,11-12H2,(H,21,23)(H,22,25)
• InChIKey: LGDPXVCWFZXZRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}adamantane-1-carboxamide
• IUPAC传统名: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}adamantane-1-carboxamide
• 别名: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.908005
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.43248433
• LogD (pH = 7.4): 1.1120085
• Log P: 1.5683796
• 摩尔折射率: 97.7217 cm^3
• 极化性: 38.26609 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.32
• LOG S: -2.83
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5