1-[3-(dimethylamino)pyrrolidin-1-yl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethan-1-one

• ChemBase编号: 314854
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: C1(CC(=O)N2CC(CC2)N(C)C)c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: CN(C1CCN(C1)C(=O)CC1c2ccccc2CCc2c1cccc2)C
• InChI: InChI=1S/C23H28N2O/c1-24(2)19-13-14-25(16-19)23(26)15-22-20-9-5-3-7-17(20)11-12-18-8-4-6-10-21(18)22/h3-10,19,22H,11-16H2,1-2H3
• InChIKey: PGUVELJEOLYVTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethan-1-one
• IUPAC传统名: 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethanone
• 别名: 1-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylacetyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5502529
• LogD (pH = 7.4): 2.2204077
• Log P: 3.6467586
• 摩尔折射率: 107.0917 cm^3
• 极化性: 41.334484 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.72
• LOG S: -3.76
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2