1-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopentan-1-ol

• ChemBase编号: 601566
• 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(OC)ccc1)N1CCC2CC1)C(=O)C1(O)CCCC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1(O)CCCC1
• InChI: InChI=1S/C22H30N2O3/c1-27-17-6-4-5-16(13-17)18-14-24(21(25)22(26)9-2-3-10-22)19-15-7-11-23(12-8-15)20(18)19/h4-6,13,15,18-20,26H,2-3,7-12,14H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: TXSCDTJADAKRBC-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclopentan-1-ol
• IUPAC传统名: 1-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclopentan-1-ol
• 别名: 1-{[(3R*,3aR*,7aR*)-3-(3-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}cyclopentanol

理论计算性质

JChem

• Acid pKa: 12.808649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3572643
• LogD (pH = 7.4): 1.38292
• Log P: 1.9619719
• 摩尔折射率: 103.926 cm^3
• 极化性: 40.907177 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.9
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3