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

• ChemBase编号: 496967
• 分子式: C20H29FN2O
• 平均质量: 332.4554632
• 单一同位素质量: 332.22639178
• SMILES: N1([C@H]2CN(Cc3c(ccc(c3)F)OC)C[C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: COc1ccc(cc1CN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C)F
• InChI: InChI=1S/C20H29FN2O/c1-15(2)8-9-23-12-16-4-6-19(23)14-22(11-16)13-17-10-18(21)5-7-20(17)24-3/h5,7-8,10,16,19H,4,6,9,11-14H2,1-3H3/t16-,19+/m0/s1
• InChIKey: AXCULJNMSMUCDI-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-fluoro-2-methoxyphenyl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-fluoro-2-methoxyphenyl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(5-fluoro-2-methoxybenzyl)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• LogD (pH = 7.4): 2.3984487
• Log P: 3.6781251
• 摩尔折射率: 98.27 cm^3
• 极化性: 37.787254 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19734208

Provided by Chembridge

• Log P: 3.96
• LOG S: -4.0
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0