dimethyl({[(1R,5S,6S)-3-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine

• ChemBase编号: 570594
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C(=O)c1c(occ1)COc1ccc(cc1)C)C2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1ccoc1COc1ccc(cc1)C)C
• InChI: InChI=1S/C21H26N2O3/c1-14-4-6-15(7-5-14)26-13-20-16(8-9-25-20)21(24)23-11-18-17(10-22(2)3)19(18)12-23/h4-9,17-19H,10-13H2,1-3H3/t17-,18-,19+
• InChIKey: UZBCLIAVUDGKQX-LDLYASANSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(1R,5S,6S)-3-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• IUPAC传统名: dimethyl({[(1R,5S,6S)-3-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• 别名: N,N-dimethyl-1-((1R*,5S*,6r)-3-{2-[(4-methylphenoxy)methyl]-3-furoyl}-3-azabicyclo[3.1.0]hex-6-yl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1139339
• LogD (pH = 7.4): 0.15552138
• Log P: 2.2761974
• 摩尔折射率: 101.6458 cm^3
• 极化性: 38.702713 Å^3
• 极化表面积: 45.92 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: 0
• Log P: 2.17
• LOG S: -3.64
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6