(2S,3R)-2-amino-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-hydroxybutan-1-one

• ChemBase编号: 359975
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@H]([C@H](O)C)N)CC1)CC1CC1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCC(CC1)c1nccn1CC1CC1)N)O
• InChI: InChI=1S/C16H26N4O2/c1-11(21)14(17)16(22)19-7-4-13(5-8-19)15-18-6-9-20(15)10-12-2-3-12/h6,9,11-14,21H,2-5,7-8,10,17H2,1H3/t11-,14+/m1/s1
• InChIKey: HNCUMSYLAVTIFC-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-hydroxybutan-1-one
• IUPAC传统名: (2S,3R)-2-amino-1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-hydroxybutan-1-one
• 别名: (2R,3S)-3-amino-4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 14.705649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2931995
• LogD (pH = 7.4): -0.9499107
• Log P: -0.2900865
• 摩尔折射率: 84.1058 cm^3
• 极化性: 32.910946 Å^3
• 极化表面积: 84.38 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: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.77
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 5