(1S,5R)-N-(3-methylphenyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 704246
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)Nc3cc(ccc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C21H24N4O2/c1-15-3-2-4-18(11-15)23-21(27)25-13-16-5-6-19(25)14-24(12-16)20(26)17-7-9-22-10-8-17/h2-4,7-11,16,19H,5-6,12-14H2,1H3,(H,23,27)/t16-,19+/m0/s1
• InChIKey: ZTGSHOATLCMHOX-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(3-methylphenyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(3-methylphenyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-isonicotinoyl-N-(3-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.39648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1159365
• LogD (pH = 7.4): 2.1187499
• Log P: 2.1187863
• 摩尔折射率: 105.0886 cm^3
• 极化性: 39.232136 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: 0.92
• LOG S: -2.64
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2