2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 427692
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CN2C[C@@H]3N(C[C@H](C2)CC3)CCOC)c2c(cc(cc2)C)CCC1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C22H33N3O2/c1-17-5-8-21-19(12-17)4-3-9-25(21)22(26)16-23-13-18-6-7-20(15-23)24(14-18)10-11-27-2/h5,8,12,18,20H,3-4,6-7,9-11,13-16H2,1-2H3/t18-,20+/m0/s1
• InChIKey: KIAIKTGCMDRRFR-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• 别名: 1-{[(1S*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]acetyl}-6-methyl-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• Acid pKa: 17.547466
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.77329755
• LogD (pH = 7.4): 0.92897534
• Log P: 2.3346295
• 摩尔折射率: 109.3327 cm^3
• 极化性: 42.470837 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.62
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5