2-cyclopentyl-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 407316
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CC1CCCC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C22H30N2O2/c25-18-7-3-6-17(13-18)19-14-24(20(26)12-15-4-1-2-5-15)21-16-8-10-23(11-9-16)22(19)21/h3,6-7,13,15-16,19,21-22,25H,1-2,4-5,8-12,14H2/t19-,21+,22+/m0/s1
• InChIKey: CGAMBHAXQSTWED-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: 3-[(3R*,3aR*,7aR*)-1-(cyclopentylacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.465014
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38173208
• LogD (pH = 7.4): 2.1477337
• Log P: 2.7276552
• 摩尔折射率: 102.4648 cm^3
• 极化性: 40.216312 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: 3.54
• LOG S: -4.23
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3