5-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 713904
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H26FN3O2/c1-23-21(26)20-9-8-19(27-20)14-25-12-16-4-7-18(25)13-24(11-16)10-15-2-5-17(22)6-3-15/h2-3,5-6,8-9,16,18H,4,7,10-14H2,1H3,(H,23,26)/t16-,18+/m0/s1
• InChIKey: DVWWJFJCWSJKAU-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.806972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.83556265
• LogD (pH = 7.4): 1.2497907
• Log P: 2.2535875
• 摩尔折射率: 103.5447 cm^3
• 极化性: 39.29607 Å^3
• 极化表面积: 48.72 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.21
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5