(1R,5R)-3-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 744269
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)C[C@@H]2C(=O)N[C@@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2CCC[C@H](C1)C(=O)N2)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H22N4O2/c24-18-16-6-2-7-17(21-18)13-22(12-16)19(25)15-5-1-4-14(10-15)11-23-9-3-8-20-23/h1,3-5,8-10,16-17H,2,6-7,11-13H2,(H,21,24)/t16-,17-/m1/s1
• InChIKey: FGDZGEXFYBEVHV-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.950354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4020103
• LogD (pH = 7.4): 1.4021322
• Log P: 1.4021338
• 摩尔折射率: 105.6948 cm^3
• 极化性: 35.815758 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.31
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3