(1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 698647
• 分子式: C19H22FN3OS
• 平均质量: 359.4608832
• 单一同位素质量: 359.14676156
• SMILES: c1(nc(cs1)c1ccc(cc1)F)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3OS/c1-2-9-23-16-8-5-14(18(23)24)10-22(11-16)19-21-17(12-25-19)13-3-6-15(20)7-4-13/h3-4,6-7,12,14,16H,2,5,8-11H2,1H3/t14-,16+/m0/s1
• InChIKey: DLPBUORNXBQBPG-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-propyl-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): 4.23693
• LogD (pH = 7.4): 4.2371078
• Log P: 4.23711
• 摩尔折射率: 96.9662 cm^3
• 极化性: 38.002384 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.19
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4