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

• ChemBase编号: 664368
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)c2cc(O)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H26N2O2/c22-18-6-2-5-16(9-18)19(23)21-12-15-7-8-17(13-21)20(11-15)10-14-3-1-4-14/h2,5-6,9,14-15,17,22H,1,3-4,7-8,10-13H2/t15-,17-/m1/s1
• InChIKey: MVULDUZJJTXQBV-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.681593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6816678
• LogD (pH = 7.4): 0.7886983
• Log P: 1.8119612
• 摩尔折射率: 91.3252 cm^3
• 极化性: 35.20145 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.26
• LOG S: -2.84
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3