[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amine

• ChemBase编号: 431125
• 分子式: C20H25N3
• 平均质量: 307.4326
• 单一同位素质量: 307.20484782
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNCc2nc3c([nH]2)c(c(cc3)C)C)CC1
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CNC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C20H25N3/c1-12-3-6-17-19(13(12)2)23-18(22-17)11-21-10-14-9-15-4-5-16(14)20(15)7-8-20/h3-6,14-16,21H,7-11H2,1-2H3,(H,22,23)/t14-,15-,16-/m1/s1
• InChIKey: YJOWQUKKMPWFLX-BZUAXINKSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl][(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amine
• 别名: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]methanamine

理论计算性质

JChem

• Acid pKa: 12.079559
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.5095511
• LogD (pH = 7.4): 2.0872643
• Log P: 3.4593077
• 摩尔折射率: 94.403 cm^3
• 极化性: 37.59689 Å^3
• 极化表面积: 40.71 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: 2
• 质子供体: 2
• Log P: 4.12
• LOG S: -3.95
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 4