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

• ChemBase编号: 640070
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: N1([C@H]2CN(Cc3c(nccc3)N)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: Nc1ncccc1CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C17H26N4/c18-17-15(2-1-7-19-17)11-20-8-14-5-6-16(12-20)21(10-14)9-13-3-4-13/h1-2,7,13-14,16H,3-6,8-12H2,(H2,18,19)/t14-,16+/m0/s1
• InChIKey: OLQUVPVRMVHQAI-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyridin-2-amine
• 别名: 3-{[(1S*,5R*)-6-(cyclopropylmethyl)-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): -2.5037038
• LogD (pH = 7.4): -0.090899475
• Log P: 1.6602848
• 摩尔折射率: 87.2712 cm^3
• 极化性: 33.543888 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: 1.39
• LOG S: -1.47
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 4