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

• ChemBase编号: 610377
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCCO2)N(C)C
• InChI: InChI=1S/C19H27N3O3/c1-20(2)19(23)22-12-15-3-5-16(13-22)21(11-15)10-14-4-6-17-18(9-14)25-8-7-24-17/h4,6,9,15-16H,3,5,7-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: PMJLHHOQMSOVBA-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9879676
• LogD (pH = 7.4): 0.71506405
• Log P: 1.1856818
• 摩尔折射率: 96.1709 cm^3
• 极化性: 37.310036 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.46
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 2