N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase编号: 570947
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)N[C@@H]1[C@H](CN(C1)C)OC
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)CC1c2ccccc2CCc2c1cccc2)C
• InChI: InChI=1S/C23H28N2O2/c1-25-14-21(22(15-25)27-2)24-23(26)13-20-18-9-5-3-7-16(18)11-12-17-8-4-6-10-19(17)20/h3-10,20-22H,11-15H2,1-2H3,(H,24,26)/t21-,22-/m0/s1
• InChIKey: HYZOFLLUUDQERO-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• IUPAC传统名: N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• 别名: 2-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)-N-[(3S*,4S*)-4-methoxy-1-methylpyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.226872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1567303
• LogD (pH = 7.4): 2.8728333
• Log P: 3.3759143
• 摩尔折射率: 108.0433 cm^3
• 极化性: 42.002075 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.24
• LOG S: -5.73
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4