(1S,5R)-3-(thiophen-3-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 673011
• 分子式: C13H18N2OS
• 平均质量: 250.35982
• 单一同位素质量: 250.11398421
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)Cc1cscc1
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1ccsc1
• InChI: InChI=1S/C13H18N2OS/c16-13-11-2-1-3-12(14-13)8-15(7-11)6-10-4-5-17-9-10/h4-5,9,11-12H,1-3,6-8H2,(H,14,16)/t11-,12+/m1/s1
• InChIKey: RCDRTYFZXHRZSL-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(thiophen-3-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-(thiophen-3-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-(3-thienylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.344633
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.42059
• LogD (pH = 7.4): 0.25084475
• Log P: 1.6736469
• 摩尔折射率: 68.9555 cm^3
• 极化性: 26.83047 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.68
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2