(2S)-1-[4-(adamantan-1-yl)piperazin-1-yl]-2-amino-3-(1H-imidazol-4-yl)propan-1-one

• ChemBase编号: 477432
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: C12(N3CCN(C(=O)[C@H](Cc4nc[nH]c4)N)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: N[C@H](C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)Cc1nc[nH]c1
• InChI: InChI=1S/C20H31N5O/c21-18(8-17-12-22-13-23-17)19(26)24-1-3-25(4-2-24)20-9-14-5-15(10-20)7-16(6-14)11-20/h12-16,18H,1-11,21H2,(H,22,23)/t14?,15?,16?,18-,20?/m0/s1
• InChIKey: MXAQETWECARGMY-LMFLDHGRSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[4-(adamantan-1-yl)piperazin-1-yl]-2-amino-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC传统名: (2S)-1-[4-(adamantan-1-yl)piperazin-1-yl]-2-amino-3-(1H-imidazol-4-yl)propan-1-one
• 别名: (2S)-1-[4-(1-adamantyl)-1-piperazinyl]-3-(1H-imidazol-4-yl)-1-oxo-2-propanamine

理论计算性质

JChem

• Acid pKa: 13.092133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.9414105
• LogD (pH = 7.4): -1.2664076
• Log P: 0.56790394
• 摩尔折射率: 100.7758 cm^3
• 极化性: 39.794872 Å^3
• 极化表面积: 78.25 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: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.19
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 4