(1S,5R)-N-(3-chlorophenyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 329478
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)Nc3cc(Cl)ccc3)C[C@H](C1)CC2
• Canonical SMILES: Clc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C20H21ClN4O2/c21-15-4-3-5-16(10-15)23-20(27)25-12-14-7-8-17(25)13-24(11-14)19(26)18-6-1-2-9-22-18/h1-6,9-10,14,17H,7-8,11-13H2,(H,23,27)/t14-,17+/m0/s1
• InChIKey: UBKVZSVWVXOGLY-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(3-chlorophenyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(3-chlorophenyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(3-chlorophenyl)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.06614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5952444
• LogD (pH = 7.4): 2.5952587
• Log P: 2.59526
• 摩尔折射率: 104.4802 cm^3
• 极化性: 39.366886 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.86
• LOG S: -3.59
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2