(1S,6R)-9-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 318287
• 分子式: C16H25ClN4S
• 平均质量: 340.9145
• 单一同位素质量: 340.1488455
• SMILES: n1c(sc(c1Cl)CN1[C@@H]2CN(CC[C@H]1CC2)C)N1CCCC1
• Canonical SMILES: CN1CC[C@@H]2N([C@H](C1)CC2)Cc1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C16H25ClN4S/c1-19-9-6-12-4-5-13(10-19)21(12)11-14-15(17)18-16(22-14)20-7-2-3-8-20/h12-13H,2-11H2,1H3/t12-,13+/m1/s1
• InChIKey: FCFLBWCTCHGHCF-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6761911
• LogD (pH = 7.4): 1.0465859
• Log P: 3.160599
• 摩尔折射率: 94.6991 cm^3
• 极化性: 36.00224 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.71
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 3