(1S,5R)-3-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 679770
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H21ClN4O/c1-20-12-7-6-11(17(20)23)8-22(9-12)10-14-16-13(18)4-3-5-15(16)21(2)19-14/h3-5,11-12H,6-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: MDMDISKDKRGERR-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(4-chloro-1-methylindazol-3-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-6-methyl-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): -0.02650054
• LogD (pH = 7.4): 1.5354065
• Log P: 1.8045669
• 摩尔折射率: 101.6591 cm^3
• 极化性: 36.126106 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.23
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2