(1S,5R)-6-(cyclopropylmethyl)-3-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 758552
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1sc(c2n[nH]cc2)cc1)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C19H24N4OS/c24-19-14-3-4-15(23(19)9-13-1-2-13)11-22(10-14)12-16-5-6-18(25-16)17-7-8-20-21-17/h5-8,13-15H,1-4,9-12H2,(H,20,21)/t14-,15+/m0/s1
• InChIKey: JXTFUDDRSGMDJZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.381211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.011497079
• LogD (pH = 7.4): 1.7606561
• Log P: 2.6997368
• 摩尔折射率: 99.213 cm^3
• 极化性: 39.397736 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.31
• LOG S: -3.77
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5