(1S,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 380948
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23FN2O3/c23-18-5-1-15(2-6-18)10-24-11-16-3-7-19(13-24)25(12-16)22(26)17-4-8-20-21(9-17)28-14-27-20/h1-2,4-6,8-9,16,19H,3,7,10-14H2/t16-,19+/m0/s1
• InChIKey: LGJKDRVGEYJXSS-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1,3-benzodioxol-5-ylcarbonyl)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0230092
• LogD (pH = 7.4): 2.720567
• Log P: 3.1788526
• 摩尔折射率: 103.3972 cm^3
• 极化性: 39.68988 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.77
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3