4-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine

• ChemBase编号: 566377
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(C(=O)c2cc(ncc2)N)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C19H23N5O/c20-18-9-15(6-8-22-18)19(25)24-11-14-4-5-17(24)13-23(10-14)12-16-3-1-2-7-21-16/h1-3,6-9,14,17H,4-5,10-13H2,(H2,20,22)/t14-,17+/m0/s1
• InChIKey: QDKQWYQSYQGMTQ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• IUPAC传统名: 4-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• 别名: 4-{[(1S*,5R*)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7594625
• LogD (pH = 7.4): 0.68184686
• Log P: 0.8245757
• 摩尔折射率: 97.5918 cm^3
• 极化性: 36.897537 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -1.73
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3