(1S,5R)-3-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 622192
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC2CC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H24N4O2/c23-17-13-5-6-14(22(17)8-11-1-2-11)10-21(9-13)18(24)16-7-15(19-20-16)12-3-4-12/h7,11-14H,1-6,8-10H2,(H,19,20)/t13-,14+/m0/s1
• InChIKey: XDCMCERXFNOSLD-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.685421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94471914
• LogD (pH = 7.4): 0.94264555
• Log P: 0.9448368
• 摩尔折射率: 89.9721 cm^3
• 极化性: 34.009594 Å^3
• 极化表面积: 69.3 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: 0.0
• LOG S: -2.9
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4