(1S,5R)-6-propyl-3-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 829491
• 分子式: C20H33N3S
• 平均质量: 347.56112
• 单一同位素质量: 347.23951907
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCC)Cc1scc(c1)CN1CCCC1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C20H33N3S/c1-2-7-23-13-17-5-6-19(23)14-22(11-17)15-20-10-18(16-24-20)12-21-8-3-4-9-21/h10,16-17,19H,2-9,11-15H2,1H3/t17-,19+/m0/s1
• InChIKey: YPMJVCIDHIDBIO-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-propyl-3-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-propyl-3-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-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): -3.7573767
• LogD (pH = 7.4): 0.17657688
• Log P: 3.4712543
• 摩尔折射率: 104.7184 cm^3
• 极化性: 40.846565 Å^3
• 极化表面积: 9.72 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: 2.8
• LOG S: -3.12
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6