{5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-ylmethyl]-2-ethoxyphenyl}methanol

• ChemBase编号: 838151
• 分子式: C20H29NO2
• 平均质量: 315.44976
• 单一同位素质量: 315.21982917
• SMILES: N1(C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1)Cc1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C20H29NO2/c1-2-23-20-8-3-14(9-17(20)13-22)10-21-11-18-15-4-5-16(7-6-15)19(18)12-21/h3,8-9,15-16,18-19,22H,2,4-7,10-13H2,1H3/t15-,16+,18-,19+
• InChIKey: PIGZAIFDEODXJJ-AMBYYYRHSA-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]-2-ethoxyphenyl}methanol
• IUPAC传统名: {5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-ylmethyl]-2-ethoxyphenyl}methanol
• 别名: {5-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylmethyl]-2-ethoxyphenyl}methanol

理论计算性质

JChem

• 极化性: 36.74442 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.673593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43248788
• LogD (pH = 7.4): 0.55270004
• Log P: 3.0178964
• 摩尔折射率: 93.8074 cm^3

Provided by Chembridge

• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.41