(1R,5R)-6-(cyclopropylmethyl)-3-(2-ethoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 433541
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)c2c(nccc2)OCC)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: CCOc1ncccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H27N3O2/c1-2-24-18-17(4-3-9-20-18)19(23)22-12-15-7-8-16(13-22)21(11-15)10-14-5-6-14/h3-4,9,14-16H,2,5-8,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: HKDRIXCIXOYNRF-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(2-ethoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(2-ethoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(2-ethoxypyridin-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0674156
• LogD (pH = 7.4): 0.59334725
• Log P: 2.044943
• 摩尔折射率: 94.1117 cm^3
• 极化性: 36.227085 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.62
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5