2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 748700
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(N2C[C@@H]3N(C[C@H](C2)CC3)CCC)c(cc2c(n1)CCC2)C(=O)N
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C19H28N4O/c1-2-8-22-10-13-6-7-15(22)12-23(11-13)19-16(18(20)24)9-14-4-3-5-17(14)21-19/h9,13,15H,2-8,10-12H2,1H3,(H2,20,24)/t13-,15-/m1/s1
• InChIKey: IZGHJXAKJFLDLF-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.058243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87099874
• LogD (pH = 7.4): 0.7007167
• Log P: 2.4868526
• 摩尔折射率: 97.3231 cm^3
• 极化性: 36.52787 Å^3
• 极化表面积: 62.46 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.96
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4