(1R,5R)-3-(7-chloro-1-methyl-1H-indole-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 482116
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: c1(n(c2c(c1)cccc2Cl)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc2c(n1C)c(Cl)ccc2
• InChI: InChI=1S/C20H26ClN3O/c1-3-9-23-11-14-7-8-16(23)13-24(12-14)20(25)18-10-15-5-4-6-17(21)19(15)22(18)2/h4-6,10,14,16H,3,7-9,11-13H2,1-2H3/t14-,16-/m1/s1
• InChIKey: HOJMPMIJTVSBDM-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(7-chloro-1-methyl-1H-indole-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(7-chloro-1-methylindole-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(7-chloro-1-methyl-1H-indol-2-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2816554
• LogD (pH = 7.4): 1.9292936
• Log P: 3.4142582
• 摩尔折射率: 102.7394 cm^3
• 极化性: 40.500935 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.17
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3