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

• ChemBase编号: 704512
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2c(nccc2)OCC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CCOc1ncccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H26N4O2/c1-2-27-20-19(7-5-11-23-20)21(26)25-13-16-8-9-18(25)15-24(12-16)14-17-6-3-4-10-22-17/h3-7,10-11,16,18H,2,8-9,12-15H2,1H3/t16-,18+/m0/s1
• InChIKey: JCBSNCPGPRKNQR-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-ethoxypyridine-3-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-ethoxypyridine-3-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-ethoxy-3-pyridinyl)carbonyl]-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.51932126
• LogD (pH = 7.4): 1.7520597
• Log P: 1.8526384
• 摩尔折射率: 104.1032 cm^3
• 极化性: 40.12339 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.82
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5