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

• ChemBase编号: 595993
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)Nc2c(OCC)cccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: CCOc1ccccc1NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H29N3O2/c1-2-25-19-6-4-3-5-18(19)21-20(24)23-13-16-9-10-17(14-23)22(12-16)11-15-7-8-15/h3-6,15-17H,2,7-14H2,1H3,(H,21,24)/t16-,17-/m1/s1
• InChIKey: MUWJYTPCVNBJPH-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.872068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5547641
• LogD (pH = 7.4): 0.95277584
• Log P: 2.7216825
• 摩尔折射率: 100.4164 cm^3
• 极化性: 38.458412 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.21
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5