(1R,5R)-6-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 863196
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3[nH]c4c(c3C)cc(cc4)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C21H30N4O2/c1-14-18-9-17(27-4)7-8-19(18)22-20(14)13-24-10-15-5-6-16(24)12-25(11-15)21(26)23(2)3/h7-9,15-16,22H,5-6,10-13H2,1-4H3/t15-,16-/m1/s1
• InChIKey: BEBMYQCPVUDGCQ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.04248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5286295
• LogD (pH = 7.4): 1.2441472
• Log P: 2.0470624
• 摩尔折射率: 107.6819 cm^3
• 极化性: 42.483818 Å^3
• 极化表面积: 51.81 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.18
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 3