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

• ChemBase编号: 436782
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(C(=O)c2cnc(cc2)N)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C19H23N5O/c20-18-6-4-16(9-22-18)19(25)24-12-15-3-5-17(24)13-23(11-15)10-14-2-1-7-21-8-14/h1-2,4,6-9,15,17H,3,5,10-13H2,(H2,20,22)/t15-,17+/m0/s1
• InChIKey: IWRIFQFIMVUKLY-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• IUPAC传统名: 5-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• 别名: 5-{[(1S*,5R*)-3-(pyridin-3-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): -1.5805448
• LogD (pH = 7.4): 0.24894625
• Log P: 0.7431038
• 摩尔折射率: 98.114 cm^3
• 极化性: 36.896328 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: 0.38
• LOG S: -0.68
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3