5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-ylmethyl]-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 730056
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: c1(ncc(CN2C[C@H]3[C@@H](C2)[C@H]2CC[C@@H]3CC2)cn1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C
• InChI: InChI=1S/C17H26N4/c1-20(2)17-18-7-12(8-19-17)9-21-10-15-13-3-4-14(6-5-13)16(15)11-21/h7-8,13-16H,3-6,9-11H2,1-2H3/t13-,14+,15-,16+
• InChIKey: LTMZZRKLKVZCKX-GEEKYZPCSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-ylmethyl]-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-ylmethyl]-N,N-dimethylpyrimidin-2-amine
• 别名: 5-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylmethyl]-N,N-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.90159637
• LogD (pH = 7.4): 0.47353578
• Log P: 2.449429
• 摩尔折射率: 86.8186 cm^3
• 极化性: 32.957653 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -2.85
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3