3-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine

• ChemBase编号: 546016
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3c(nccc3)N)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccnc1N
• InChI: InChI=1S/C19H23N5O/c20-18-15(4-3-9-22-18)12-23-10-14-6-7-16(23)13-24(11-14)19(25)17-5-1-2-8-21-17/h1-5,8-9,14,16H,6-7,10-13H2,(H2,20,22)/t14-,16-/m1/s1
• InChIKey: PGJHDMMTRMKUFT-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine
• 别名: 3-{[(1R*,5R*)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8851285
• LogD (pH = 7.4): 0.7839822
• Log P: 1.1289542
• 摩尔折射率: 97.742 cm^3
• 极化性: 36.902237 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: 0.14
• LOG S: -3.09
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3