N,N-dimethyl-2-[(1S,5R)-6-(3-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 390589
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C(=O)(N1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)c1c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C18H29N5O2/c1-4-5-16-15(8-19-20-16)18(25)23-10-13-6-7-14(23)11-22(9-13)12-17(24)21(2)3/h8,13-14H,4-7,9-12H2,1-3H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: OEYPHIMOSOEYHP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-(3-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-(3-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 11.443825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3650151
• LogD (pH = 7.4): 0.15404461
• Log P: 0.38749546
• 摩尔折射率: 98.0083 cm^3
• 极化性: 36.976448 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.19
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5