(1S,5R)-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 322993
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C/C=C/c1ccc(F)cc1)Cc1ncccc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C22H24FN3O/c23-19-9-6-17(7-10-19)4-3-13-25-14-18-8-11-21(16-25)26(22(18)27)15-20-5-1-2-12-24-20/h1-7,9-10,12,18,21H,8,11,13-16H2/b4-3+/t18-,21+/m0/s1
• InChIKey: DHTYBHDWNWKIDV-ZUNDHMPPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-6-(2-pyridinylmethyl)-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): 1.0273999
• LogD (pH = 7.4): 2.668135
• Log P: 3.0132024
• 摩尔折射率: 104.6139 cm^3
• 极化性: 40.035927 Å^3
• 极化表面积: 36.44 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: 2.48
• LOG S: -2.68
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5