3-[(2R,3R,6R)-5-[1-(methoxymethyl)cyclobutanecarbonyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 722488
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C22H30N2O3/c1-27-14-22(8-3-9-22)21(26)24-13-18(16-4-2-5-17(25)12-16)20-19(24)15-6-10-23(20)11-7-15/h2,4-5,12,15,18-20,25H,3,6-11,13-14H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: VRLSAXIMVSICRP-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-[1-(methoxymethyl)cyclobutanecarbonyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-[1-(methoxymethyl)cyclobutanecarbonyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-((3R*,3aR*,7aR*)-1-{[1-(methoxymethyl)cyclobutyl]carbonyl}octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.460722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22899818
• LogD (pH = 7.4): 1.5255284
• Log P: 2.0236661
• 摩尔折射率: 104.3156 cm^3
• 极化性: 40.908047 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: 2.09
• LOG S: -3.11
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4