(1S,5R)-3-(pyridin-3-ylmethyl)-6-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 772058
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: N1(C(=O)c2c(N3CCCC3)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C24H30N4O/c29-24(22-7-1-2-8-23(22)27-12-3-4-13-27)28-17-20-9-10-21(28)18-26(16-20)15-19-6-5-11-25-14-19/h1-2,5-8,11,14,20-21H,3-4,9-10,12-13,15-18H2/t20-,21+/m0/s1
• InChIKey: GMNUGQRTHQWLNT-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridin-3-ylmethyl)-6-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyridin-3-ylmethyl)-6-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(pyridin-3-ylmethyl)-6-(2-pyrrolidin-1-ylbenzoyl)-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): 0.4530461
• LogD (pH = 7.4): 2.1791446
• Log P: 2.709086
• 摩尔折射率: 117.2266 cm^3
• 极化性: 44.436802 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.72
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4