N-methyl-2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide

• ChemBase编号: 493804
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(c2c(C(=O)NC)cccn2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)c1ncccc1C(=O)NC
• InChI: InChI=1S/C17H26N4O/c1-3-9-20-10-13-6-7-14(20)12-21(11-13)16-15(17(22)18-2)5-4-8-19-16/h4-5,8,13-14H,3,6-7,9-12H2,1-2H3,(H,18,22)/t13-,14-/m1/s1
• InChIKey: ZXMOQPLBFBGYOY-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide
• 别名: N-methyl-2-[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.107818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4453754
• LogD (pH = 7.4): 0.087606095
• Log P: 1.8289272
• 摩尔折射率: 89.7624 cm^3
• 极化性: 33.728542 Å^3
• 极化表面积: 48.47 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: 1.76
• LOG S: -2.91
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4