(1S,5R)-3-[(2,3-dimethyl-1H-indol-7-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 387540
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C19H27N3/c1-13-14(2)20-19-16(5-4-6-18(13)19)11-22-10-15-7-8-17(12-22)21(3)9-15/h4-6,15,17,20H,7-12H2,1-3H3/t15-,17-/m1/s1
• InChIKey: ZDQLFDFIGUASRS-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2,3-dimethyl-1H-indol-7-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(2,3-dimethyl-1H-indol-7-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(2,3-dimethyl-1H-indol-7-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 17.269547
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.77613896
• LogD (pH = 7.4): 1.1215059
• Log P: 3.143593
• 摩尔折射率: 93.7496 cm^3
• 极化性: 37.32362 Å^3
• 极化表面积: 22.27 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: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -2.86
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 2