(1R,5R)-N-(2-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 383565
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)Nc2c(OC)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: COc1ccccc1NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C20H29N3O2/c1-15(2)10-11-22-12-16-8-9-17(22)14-23(13-16)20(24)21-18-6-4-5-7-19(18)25-3/h4-7,10,16-17H,8-9,11-14H2,1-3H3,(H,21,24)/t16-,17-/m1/s1
• InChIKey: AXMXTAYNGKCUIC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N-(2-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N-(2-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N-(2-methoxyphenyl)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.877651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1113891
• LogD (pH = 7.4): 1.8702767
• Log P: 2.9455433
• 摩尔折射率: 102.844 cm^3
• 极化性: 38.947567 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: 3.33
• LOG S: -4.55
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4