(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{[4-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 633362
• 分子式: C20H28N4S
• 平均质量: 356.52812
• 单一同位素质量: 356.20346792
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H28N4S/c1-15-20(22-14-21-15)13-23-9-17-3-6-18(12-23)24(11-17)10-16-4-7-19(25-2)8-5-16/h4-5,7-8,14,17-18H,3,6,9-13H2,1-2H3,(H,21,22)/t17-,18+/m0/s1
• InChIKey: NTLYREFSXUONKF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{[4-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-{[4-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[4-(methylthio)benzyl]-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): -0.9011515
• LogD (pH = 7.4): 1.7164915
• Log P: 2.6174397
• 摩尔折射率: 107.2675 cm^3
• 极化性: 41.571354 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.62
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5