(1S,5R)-6-[(5-chlorothiophen-2-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 572191
• 分子式: C17H23ClN4S
• 平均质量: 350.90932
• 单一同位素质量: 350.13319544
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H23ClN4S/c1-12-16(20-11-19-12)10-21-6-13-2-3-14(8-21)22(7-13)9-15-4-5-17(18)23-15/h4-5,11,13-14H,2-3,6-10H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: KXDFHPLASKDYQJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-chlorothiophen-2-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-chlorothiophen-2-yl)methyl]-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-chloro-2-thienyl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.81539744
• LogD (pH = 7.4): 1.7212124
• Log P: 2.6721447
• 摩尔折射率: 95.3632 cm^3
• 极化性: 37.24698 Å^3
• 极化表面积: 35.16 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: 1.97
• LOG S: -2.43
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4