N,N-dimethyl-2-[(1S,5R)-6-{[3-(morpholin-4-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 592776
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1cc(N2CCOCC2)ccc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C22H34N4O2/c1-23(2)22(27)17-24-13-19-6-7-21(16-24)26(15-19)14-18-4-3-5-20(12-18)25-8-10-28-11-9-25/h3-5,12,19,21H,6-11,13-17H2,1-2H3/t19-,21+/m0/s1
• InChIKey: XUJNSULEDMPJJZ-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-{[3-(morpholin-4-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-{[3-(morpholin-4-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-6-(3-morpholin-4-ylbenzyl)-3,6-diazabicyclo[3.2.2]non-3-yl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9064777
• LogD (pH = 7.4): -0.20675458
• Log P: 1.3397845
• 摩尔折射率: 113.6755 cm^3
• 极化性: 43.696907 Å^3
• 极化表面积: 39.26 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: 0.58
• LOG S: -2.51
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5