(1S,5R)-3-[(5-ethylpyridin-2-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 710517
• 分子式: C20H31N3
• 平均质量: 313.48024
• 单一同位素质量: 313.25179801
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncc(cc1)CC)CC=C(C)C
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C20H31N3/c1-4-17-5-7-19(21-11-17)14-22-12-18-6-8-20(15-22)23(13-18)10-9-16(2)3/h5,7,9,11,18,20H,4,6,8,10,12-15H2,1-3H3/t18-,20+/m0/s1
• InChIKey: QQTMNMZFLDCLGR-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-ethylpyridin-2-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-ethylpyridin-2-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(5-ethyl-2-pyridinyl)methyl]-6-(3-methyl-2-buten-1-yl)-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): 0.40102273
• LogD (pH = 7.4): 2.453366
• Log P: 3.514884
• 摩尔折射率: 98.5535 cm^3
• 极化性: 38.38012 Å^3
• 极化表面积: 19.37 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: 0
• Log P: 3.41
• LOG S: -2.09
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5