1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one

• ChemBase编号: 479760
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C22H31N3O2/c1-17-13-19-5-3-4-6-21(19)25(17)10-9-22(26)24-15-18-7-8-20(16-24)23(14-18)11-12-27-2/h3-6,13,18,20H,7-12,14-16H2,1-2H3/t18-,20-/m1/s1
• InChIKey: NZGYSXWTLFMMRJ-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylindol-1-yl)propan-1-one
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[3-(2-methyl-1H-indol-1-yl)propanoyl]-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): -0.59788007
• LogD (pH = 7.4): 1.1634334
• Log P: 2.220881
• 摩尔折射率: 108.5055 cm^3
• 极化性: 43.220016 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.54
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 6