(1R,5R)-N-(4-ethoxyphenyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 632601
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)Nc2ccc(cc2)OCC)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccc(cc1)OCC
• InChI: InChI=1S/C19H29N3O3/c1-3-25-18-8-5-16(6-9-18)20-19(23)22-13-15-4-7-17(14-22)21(12-15)10-11-24-2/h5-6,8-9,15,17H,3-4,7,10-14H2,1-2H3,(H,20,23)/t15-,17-/m1/s1
• InChIKey: VGHDZECVCSZNDN-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.023819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8999515
• LogD (pH = 7.4): 0.86475194
• Log P: 1.8941296
• 摩尔折射率: 99.5179 cm^3
• 极化性: 38.039852 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.2
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6