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

• ChemBase编号: 573308
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(C(=O)c2cc3n(ccc3cc2)C)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C20H27N3O/c1-3-9-22-12-15-4-7-18(22)14-23(13-15)20(24)17-6-5-16-8-10-21(2)19(16)11-17/h5-6,8,10-11,15,18H,3-4,7,9,12-14H2,1-2H3/t15-,18-/m1/s1
• InChIKey: RXXZPMLMSGCXMT-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(1-methyl-1H-indole-6-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(1-methylindole-6-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(1-methyl-1H-indol-6-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): -0.2526853
• LogD (pH = 7.4): 1.3878368
• Log P: 2.8902123
• 摩尔折射率: 98.0571 cm^3
• 极化性: 38.64257 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: 2.53
• LOG S: -3.73
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3