5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methoxyphenol

• ChemBase编号: 353569
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)c2cc(c(cc2)OC)O)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H28N2O3/c1-25-19-8-6-16(9-18(19)23)20(24)22-12-15-5-7-17(13-22)21(11-15)10-14-3-2-4-14/h6,8-9,14-15,17,23H,2-5,7,10-13H2,1H3/t15-,17-/m1/s1
• InChIKey: NKORTYMQLMSGRP-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methoxyphenol
• IUPAC传统名: 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methoxyphenol
• 别名: 5-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.905133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8464241
• LogD (pH = 7.4): 0.6212331
• Log P: 1.8212569
• 摩尔折射率: 97.7884 cm^3
• 极化性: 37.723637 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.91
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4