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

• ChemBase编号: 741392
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)CC1CCCC1
• Canonical SMILES: COc1ccccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C23H32N2O2/c1-27-20-9-5-4-8-18(20)19-15-25(21(26)14-16-6-2-3-7-16)22-17-10-12-24(13-11-17)23(19)22/h4-5,8-9,16-17,19,22-23H,2-3,6-7,10-15H2,1H3/t19-,22-,23-/m1/s1
• InChIKey: UNEPVILUGLTZQT-UEVCKROQSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: (2R*,3S*,6R*)-5-(cyclopentylacetyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5587115
• LogD (pH = 7.4): 2.3258326
• Log P: 3.053906
• 摩尔折射率: 106.9471 cm^3
• 极化性: 42.132034 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.19
• LOG S: -5.46
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4