(1R)-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide

• ChemBase编号: 6359
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: O=C([C@H]1CC[C@@H](CC1)[C@@H](C)N)Nc1ccncc1
• Canonical SMILES: C[C@H]([C@@H]1CC[C@H](CC1)C(=O)Nc1ccncc1)N
• InChI: InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1
• InChIKey: IYOZTVGMEWJPKR-IJLUTSLNSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide; (1R,4r)-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide
• IUPAC传统名: (1R)-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide; (1R,4r)-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide
• 别名: (R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE; Y-27632

登记号

• CAS号: 146986-50-7
• PubChem SID: 160969698
• PubChem CID: 448042
• Chemspider ID: 20016532
• DrugBank ID: DB08756
• 维基百科标题: Y-27632

理论计算性质

JChem

• Acid pKa: 13.44126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.010109
• LogD (pH = 7.4): -1.4054664
• Log P: 1.3447734
• 摩尔折射率: 72.4429 cm^3
• 极化性: 27.996195 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.0
• LOG S: -2.65
• 溶解度: 5.52e-01 g/l

详细说明

DrugBank - DB08756

Drug information: experimental