(1S,5R)-6-[3-(methylsulfanyl)propyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 762425
• 分子式: C17H27N3S
• 平均质量: 305.48138
• 单一同位素质量: 305.19256888
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCCSC)Cc1ccncc1
• Canonical SMILES: CSCCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C17H27N3S/c1-21-10-2-9-20-13-16-3-4-17(20)14-19(12-16)11-15-5-7-18-8-6-15/h5-8,16-17H,2-4,9-14H2,1H3/t16-,17+/m0/s1
• InChIKey: GUGYGNNMJFYDFO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[3-(methylsulfanyl)propyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[3-(methylsulfanyl)propyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[3-(methylthio)propyl]-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6453837
• LogD (pH = 7.4): 0.5836863
• Log P: 2.1224122
• 摩尔折射率: 92.1526 cm^3
• 极化性: 36.204674 Å^3
• 极化表面积: 19.37 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: 1.72
• LOG S: -0.59
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6