(1S,5R)-3-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 694741
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C19H28N4O2/c1-3-10-23-14-9-8-13(18(23)24)11-22(12-14)19(25)17-15-6-4-5-7-16(15)21(2)20-17/h13-14H,3-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: JLFGQJSSLMYSCS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9382933
• LogD (pH = 7.4): 1.9382966
• Log P: 1.9382966
• 摩尔折射率: 107.7922 cm^3
• 极化性: 36.41283 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.65
• LOG S: -2.27
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3