3-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine

• ChemBase编号: 740533
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3c(nccc3)N)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccnc1N
• InChI: InChI=1S/C19H23N5O/c20-18-16(2-1-7-22-18)12-23-10-14-3-4-17(23)13-24(11-14)19(25)15-5-8-21-9-6-15/h1-2,5-9,14,17H,3-4,10-13H2,(H2,20,22)/t14-,17-/m1/s1
• InChIKey: KOPDGHFTECJDAI-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine
• 别名: 3-{[(1R*,5R*)-3-isonicotinoyl-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): -1.3306086
• LogD (pH = 7.4): 0.3638903
• Log P: 0.7431038
• 摩尔折射率: 98.114 cm^3
• 极化性: 36.896633 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: -0.23
• LOG S: -2.77
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3