2-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 705587
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C19H27N3O2/c1-12-11-22(9-8-19(12,24)14-5-3-6-14)18-15(17(20)23)10-13-4-2-7-16(13)21-18/h10,12,14,24H,2-9,11H2,1H3,(H2,20,23)/t12-,19+/m1/s1
• InChIKey: KTZLSPIYTZOXRW-BLVKFPJESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methyl-1-piperidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.855804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5257378
• LogD (pH = 7.4): 2.1195111
• Log P: 2.1366143
• 摩尔折射率: 94.7523 cm^3
• 极化性: 35.629314 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.81
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3