(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 479866
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(C(=O)N(C)C)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: CN(C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C19H27N3O/c1-20(2)19(23)22-12-14-7-8-17(22)13-21(11-14)18-9-15-5-3-4-6-16(15)10-18/h3-6,14,17-18H,7-13H2,1-2H3/t14-,17+/m0/s1
• InChIKey: HRRULCAYBVVJGD-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.2365478
• LogD (pH = 7.4): 0.2400163
• Log P: 2.060866
• 摩尔折射率: 92.9483 cm^3
• 极化性: 35.798515 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.18
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 1