(1R,5R)-6-(2-methoxyethyl)-N-(3-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 735479
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)Nc2cc(ccc2)C)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C18H27N3O2/c1-14-4-3-5-16(10-14)19-18(22)21-12-15-6-7-17(13-21)20(11-15)8-9-23-2/h3-5,10,15,17H,6-9,11-13H2,1-2H3,(H,19,22)/t15-,17-/m1/s1
• InChIKey: KGTPXGYGJQPBNP-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-N-(3-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-N-(3-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-N-(3-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.418857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5779757
• LogD (pH = 7.4): 1.1876682
• Log P: 2.2084143
• 摩尔折射率: 93.3473 cm^3
• 极化性: 35.441883 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.06
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4