(1S,5R)-3-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 398903
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)Cc1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H24N4O/c24-19-17-6-2-7-18(21-19)14-22(13-17)11-15-4-1-5-16(10-15)12-23-9-3-8-20-23/h1,3-5,8-10,17-18H,2,6-7,11-14H2,(H,21,24)/t17-,18+/m1/s1
• InChIKey: ZPXISVPMMIATNH-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[3-(1H-pyrazol-1-ylmethyl)benzyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.305246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1406682
• LogD (pH = 7.4): 0.4661363
• Log P: 2.0455382
• 摩尔折射率: 105.3657 cm^3
• 极化性: 36.33735 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4