(1R,5R)-3-benzoyl-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 334918
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C23H25N3O/c27-23(19-4-2-1-3-5-19)26-15-18-6-8-21(16-26)25(14-18)13-17-7-9-22-20(12-17)10-11-24-22/h1-5,7,9-12,18,21,24H,6,8,13-16H2/t18-,21-/m1/s1
• InChIKey: JIJUWYOIGQXIRE-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-benzoyl-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-benzoyl-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-benzoyl-6-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.40847
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.67524606
• LogD (pH = 7.4): 2.4337707
• Log P: 3.5116792
• 摩尔折射率: 108.5004 cm^3
• 极化性: 42.810223 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.0
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3