(1R,5R)-6-(cyclopropylmethyl)-3-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 793962
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(C(=O)N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)cc(n[nH]1)c1cscc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccsc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H24N4OS/c24-19(18-7-17(20-21-18)15-5-6-25-12-15)23-10-14-3-4-16(11-23)22(9-14)8-13-1-2-13/h5-7,12-14,16H,1-4,8-11H2,(H,20,21)/t14-,16-/m1/s1
• InChIKey: GONNRKQRZMCEBX-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.415463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6594221
• LogD (pH = 7.4): 0.95787865
• Log P: 2.046853
• 摩尔折射率: 100.1782 cm^3
• 极化性: 39.181534 Å^3
• 极化表面积: 52.23 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: 1.53
• LOG S: -3.11
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4