(1R,6S)-N-[2-(furan-2-ylmethoxy)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 385289
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1C[C@@H]2N([C@H](CC1)CC2)C)Nc1c(OCc2occc2)cccc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Nc1ccccc1OCc1ccco1
• InChI: InChI=1S/C20H25N3O3/c1-22-15-8-9-16(22)13-23(11-10-15)20(24)21-18-6-2-3-7-19(18)26-14-17-5-4-12-25-17/h2-7,12,15-16H,8-11,13-14H2,1H3,(H,21,24)/t15-,16+/m0/s1
• InChIKey: CEKHHQAAZOIRGQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-N-[2-(furan-2-ylmethoxy)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1R,6S)-N-[2-(furan-2-ylmethoxy)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1R*,6S*)-N-[2-(2-furylmethoxy)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.859923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.741238
• LogD (pH = 7.4): 0.9111326
• Log P: 2.3842223
• 摩尔折射率: 100.6547 cm^3
• 极化性: 38.28106 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.77
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4