(1S,5R)-6-[(1-methyl-1H-indol-6-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 592013
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cc2n(ccc2cc1)C
• Canonical SMILES: Cn1ccc2c1cc(cc2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C23H28N4/c1-25-10-8-21-6-4-18(11-23(21)25)15-27-16-20-5-7-22(27)17-26(14-20)13-19-3-2-9-24-12-19/h2-4,6,8-12,20,22H,5,7,13-17H2,1H3/t20-,22+/m0/s1
• InChIKey: HSPQUFKAJOHGPB-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-methyl-1H-indol-6-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1-methylindol-6-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-methyl-1H-indol-6-yl)methyl]-3-(pyridin-3-ylmethyl)-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): 0.114222676
• LogD (pH = 7.4): 2.1641614
• Log P: 3.161087
• 摩尔折射率: 110.9111 cm^3
• 极化性: 44.248558 Å^3
• 极化表面积: 24.3 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: 2.4
• LOG S: -1.57
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4