(1S,5R)-3-{2-[4-(dimethylamino)phenyl]acetyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 388431
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3ccc(N(C)C)cc3)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H29N3O3/c1-21(2)17-7-4-15(5-8-17)12-19(24)22-13-16-6-9-18(14-22)23(20(16)25)10-11-26-3/h4-5,7-8,16,18H,6,9-14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: WAKFFOZOKYFXOO-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-[4-(dimethylamino)phenyl]acetyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2-[4-(dimethylamino)phenyl]acetyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[4-(dimethylamino)phenyl]acetyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9758313
• LogD (pH = 7.4): 1.0688174
• Log P: 1.0701417
• 摩尔折射率: 101.998 cm^3
• 极化性: 38.906826 Å^3
• 极化表面积: 53.09 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: 1.27
• LOG S: -2.91
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6