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

• ChemBase编号: 644997
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: N1([C@H]2CN(Cc3c(nccc3)N)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Nc1ncccc1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H26N4/c21-20-18(7-4-10-22-20)14-23-11-17-8-9-19(15-23)24(13-17)12-16-5-2-1-3-6-16/h1-7,10,17,19H,8-9,11-15H2,(H2,21,22)/t17-,19+/m0/s1
• InChIKey: ULMDCLAZVDCPOG-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6579775
• LogD (pH = 7.4): 1.1119949
• Log P: 2.6041806
• 摩尔折射率: 99.9418 cm^3
• 极化性: 38.366127 Å^3
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.23
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 4