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

• ChemBase编号: 775904
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: N1(Cc2c(nccc2)N)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: Nc1ncccc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C19H25N5/c20-19-17(2-1-7-22-19)13-24-12-16-3-4-18(24)14-23(11-16)10-15-5-8-21-9-6-15/h1-2,5-9,16,18H,3-4,10-14H2,(H2,20,22)/t16-,18+/m0/s1
• InChIKey: SGJDPULYBWOACU-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine
• 别名: 3-{[(1S*,5R*)-3-(4-pyridinylmethyl)-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): -2.2124994
• LogD (pH = 7.4): 0.068401314
• Log P: 1.3865081
• 摩尔折射率: 97.7849 cm^3
• 极化性: 37.442406 Å^3
• 极化表面积: 58.28 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: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: 0.34
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4