(1R,5S,8R)-3-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase编号: 607340
• 分子式: C17H29N5S
• 平均质量: 335.51066
• 单一同位素质量: 335.21436695
• SMILES: n1c(N2C[C@H]3[C@H]([C@@H](C2)CC3)N(C)C)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C
• InChI: InChI=1S/C17H29N5S/c1-4-5-8-23-17-19-14(18)9-15(20-17)22-10-12-6-7-13(11-22)16(12)21(2)3/h9,12-13,16H,4-8,10-11H2,1-3H3,(H2,18,19,20)/t12-,13+,16+
• InChIKey: IXMABOIJFHWEHN-VIKVFOODSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-3-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8R)-3-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-3-[6-amino-2-(butylthio)pyrimidin-4-yl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6088357
• LogD (pH = 7.4): 0.5322656
• Log P: 3.5666199
• 摩尔折射率: 101.5877 cm^3
• 极化性: 37.895622 Å^3
• 极化表面积: 58.28 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: 1
• Log P: 3.79
• LOG S: -3.88
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 6