(1S,5R)-6-(4-methylpyridine-3-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 452197
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(C(=O)c2c(ccnc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cc1ccncc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C20H24N4O/c1-15-7-9-21-10-19(15)20(25)24-12-16-5-6-18(24)14-23(11-16)13-17-4-2-3-8-22-17/h2-4,7-10,16,18H,5-6,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: LCDJDZOCUBOYBQ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-methylpyridine-3-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-methylpyridine-3-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-methyl-3-pyridinyl)carbonyl]-3-(2-pyridinylmethyl)-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): 0.11424338
• LogD (pH = 7.4): 1.448128
• Log P: 1.5724655
• 摩尔折射率: 97.6191 cm^3
• 极化性: 37.52144 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.43
• LOG S: -0.72
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3