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

• ChemBase编号: 826642
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3c(nccc3)N)C[C@H](C1)CC2
• Canonical SMILES: Nc1ncccc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H27N5O/c1-13-18(14(2)25-22-13)12-23-8-15-5-6-17(11-23)24(9-15)10-16-4-3-7-21-19(16)20/h3-4,7,15,17H,5-6,8-12H2,1-2H3,(H2,20,21)/t15-,17+/m0/s1
• InChIKey: BZEZUNJABSKCLG-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine
• 别名: 3-({(1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-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): -2.0570896
• LogD (pH = 7.4): -0.1904686
• Log P: 1.2996575
• 摩尔折射率: 101.125 cm^3
• 极化性: 37.834297 Å^3
• 极化表面积: 71.42 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.32
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4