(1S,5R)-6-(cyclopropylmethyl)-3-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 837576
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CN(Cc3c(F)cccc3)C)C[C@H]1CC2)CC1CC1
• Canonical SMILES: CN(Cc1ccccc1F)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C21H28FN3O2/c1-23(11-16-4-2-3-5-19(16)22)14-20(26)24-12-17-8-9-18(13-24)25(21(17)27)10-15-6-7-15/h2-5,15,17-18H,6-14H2,1H3/t17-,18+/m0/s1
• InChIKey: JPXHYCCCFYANDH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[N-(2-fluorobenzyl)-N-methylglycyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8488581
• LogD (pH = 7.4): 1.6806202
• Log P: 1.7139844
• 摩尔折射率: 102.004 cm^3
• 极化性: 39.37818 Å^3
• 极化表面积: 43.86 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: 2.46
• LOG S: -4.02
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6