(1R,2R,6S,7S)-4-[(1-methyl-1H-imidazol-2-yl)methyl]-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 674568
• 分子式: C14H21N3
• 平均质量: 231.33664
• 单一同位素质量: 231.17354769
• SMILES: c1(n(ccn1)C)CN1C[C@H]2[C@H]([C@@H]3C[C@H]2CC3)C1
• Canonical SMILES: Cn1ccnc1CN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C14H21N3/c1-16-5-4-15-14(16)9-17-7-12-10-2-3-11(6-10)13(12)8-17/h4-5,10-13H,2-3,6-9H2,1H3/t10-,11+,12-,13+
• InChIKey: IEOKCXSHFQZSLI-MPZDIEGVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[(1-methyl-1H-imidazol-2-yl)methyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[(1-methylimidazol-2-yl)methyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(1-methyl-1H-imidazol-2-yl)methyl]-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.5486674
• LogD (pH = 7.4): 0.105723485
• Log P: 1.3199133
• 摩尔折射率: 68.3572 cm^3
• 极化性: 26.658718 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.95
• LOG S: -1.54
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 2