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

• ChemBase编号: 856185
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(n(c2c(c1)ccc(c2)OC)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)cc(cc2)OC
• InChI: InChI=1S/C21H29N3O2/c1-4-9-23-12-15-5-7-17(23)14-24(13-15)21(25)20-10-16-6-8-18(26-3)11-19(16)22(20)2/h6,8,10-11,15,17H,4-5,7,9,12-14H2,1-3H3/t15-,17-/m1/s1
• InChIKey: KPHYXAGCRVXACM-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(6-methoxy-1-methyl-1H-indole-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(6-methoxy-1-methylindole-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(6-methoxy-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4824966
• LogD (pH = 7.4): 1.1634876
• Log P: 2.6525424
• 摩尔折射率: 104.3978 cm^3
• 极化性: 41.1429 Å^3
• 极化表面积: 37.71 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: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.56
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4