(1S,5R)-6-(1-methyl-1H-indole-2-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 441387
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)n(c2c(c1)cccc2)C
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C22H29N3O2/c1-23-20-5-3-2-4-17(20)12-21(23)22(26)25-14-16-6-7-19(25)15-24(13-16)18-8-10-27-11-9-18/h2-5,12,16,18-19H,6-11,13-15H2,1H3/t16-,19+/m0/s1
• InChIKey: LGYGSMXMLYIUQJ-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-methyl-1H-indole-2-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-methylindole-2-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-methyl-1H-indol-2-yl)carbonyl]-3-(tetrahydro-2H-pyran-4-yl)-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): -1.3665925
• LogD (pH = 7.4): 0.1644274
• Log P: 1.8920692
• 摩尔折射率: 107.1375 cm^3
• 极化性: 42.271168 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.4
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 2