(1R,5R)-3-(1-ethyl-1H-indole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 783865
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(C(=O)c2cc3c(n(cc3)CC)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc2c(c1)ccn2CC
• InChI: InChI=1S/C21H29N3O/c1-3-10-23-13-16-5-7-19(23)15-24(14-16)21(25)18-6-8-20-17(12-18)9-11-22(20)4-2/h6,8-9,11-12,16,19H,3-5,7,10,13-15H2,1-2H3/t16-,19-/m1/s1
• InChIKey: IIQMWCXNYMQNNB-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(1-ethyl-1H-indole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(1-ethylindole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(1-ethyl-1H-indol-5-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): 0.11090963
• LogD (pH = 7.4): 1.7561601
• Log P: 3.2470202
• 摩尔折射率: 102.8057 cm^3
• 极化性: 40.485798 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.29
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4