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

• ChemBase编号: 693405
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(C(=O)c2c(ccnc2)C)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Cc1ccncc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H29N3O/c1-18-11-12-24-14-22(18)23(27)26-16-20-9-10-21(26)17-25(15-20)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,11-12,14,20-21H,5,8-10,13,15-17H2,1H3/t20-,21+/m0/s1
• InChIKey: LOIRLPKKVAIGTH-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-methylpyridine-3-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-methylpyridine-3-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-methylpyridin-3-yl)carbonyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3154891
• LogD (pH = 7.4): 2.012166
• Log P: 3.441896
• 摩尔折射率: 109.6542 cm^3
• 极化性: 42.043453 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.36
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5