(1R,5R)-6-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 404968
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3c(cc4c(c3)OCCO4)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1cc2OCCOc2cc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C20H29N3O4/c1-21(2)20(24)23-11-14-4-5-16(13-23)22(10-14)12-15-8-18-19(9-17(15)25-3)27-7-6-26-18/h8-9,14,16H,4-7,10-13H2,1-3H3/t14-,16-/m1/s1
• InChIKey: ZLMZPXOKHCKXON-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7063492
• LogD (pH = 7.4): 0.8022842
• Log P: 1.0280105
• 摩尔折射率: 102.6341 cm^3
• 极化性: 39.841106 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.54
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 3