(1S,5R)-6-(cyclobutylmethyl)-3-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 406975
• 分子式: C20H31N3OS
• 平均质量: 361.54464
• 单一同位素质量: 361.21878363
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1scc(c1)CN(C)C)CC1CCC1
• Canonical SMILES: CN(Cc1csc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)C
• InChI: InChI=1S/C20H31N3OS/c1-21(2)9-16-8-19(25-14-16)13-22-11-17-6-7-18(12-22)23(20(17)24)10-15-4-3-5-15/h8,14-15,17-18H,3-7,9-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: GGSCHVUXLGVICE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.269338
• LogD (pH = 7.4): 1.2103031
• Log P: 2.7517364
• 摩尔折射率: 104.121 cm^3
• 极化性: 40.512928 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.95
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6