N,N-dimethyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]pyridine-3-carboxamide

• ChemBase编号: 667571
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: N1(c2ncc(C(=O)N(C)C)cc2)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)c1ccc(cn1)C(=O)N(C)C
• InChI: InChI=1S/C16H24N4O/c1-18(2)16(21)12-4-7-15(17-10-12)20-9-8-13-5-6-14(11-20)19(13)3/h4,7,10,13-14H,5-6,8-9,11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: ZWRFGHNLLBYUQL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]pyridine-3-carboxamide
• 别名: N,N-dimethyl-6-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0578246
• LogD (pH = 7.4): -0.5008325
• Log P: 1.1884781
• 摩尔折射率: 85.3119 cm^3
• 极化性: 31.885672 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.7
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2