(2S)-2-amino-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 587234
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@@H](N)CCSC)CC1)CC1CC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)c1nccn1CC1CC1)N
• InChI: InChI=1S/C17H28N4OS/c1-23-11-6-15(18)17(22)20-8-4-14(5-9-20)16-19-7-10-21(16)12-13-2-3-13/h7,10,13-15H,2-6,8-9,11-12,18H2,1H3/t15-/m0/s1
• InChIKey: JZWAVYRWUWLMMF-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: (2S)-2-amino-1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-4-(methylsulfanyl)butan-1-one
• 别名: (2S)-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-(methylthio)-1-oxo-2-butanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3545554
• LogD (pH = 7.4): -0.08391488
• Log P: 0.9916768
• 摩尔折射率: 95.232 cm^3
• 极化性: 37.18027 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.88
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 7