(1R,5R)-6-[(1-methyl-1H-indol-5-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 644072
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c(n(cc2)C)cc1
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C23H26N4O/c1-25-11-8-20-12-17(3-5-22(20)25)13-26-14-18-2-4-21(26)16-27(15-18)23(28)19-6-9-24-10-7-19/h3,5-12,18,21H,2,4,13-16H2,1H3/t18-,21-/m1/s1
• InChIKey: RIXFKEUKPGVSCG-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(1-methyl-1H-indol-5-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(1-methylindol-5-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-isonicotinoyl-6-[(1-methyl-1H-indol-5-yl)methyl]-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): -0.24205911
• LogD (pH = 7.4): 1.5286461
• Log P: 2.5176828
• 摩尔折射率: 111.2402 cm^3
• 极化性: 43.64589 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.37
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3