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

• ChemBase编号: 668238
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc2c(n1C)cc(cc2)OC
• InChI: InChI=1S/C21H29N3O3/c1-22-19-11-18(27-3)7-5-16(19)10-20(22)21(25)24-13-15-4-6-17(14-24)23(12-15)8-9-26-2/h5,7,10-11,15,17H,4,6,8-9,12-14H2,1-3H3/t15-,17-/m1/s1
• InChIKey: LPAQCPPBQOKKML-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-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(6-methoxy-1-methylindole-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[(6-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9304187
• LogD (pH = 7.4): 0.843587
• Log P: 1.7262363
• 摩尔折射率: 106.1687 cm^3
• 极化性: 41.823536 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.56
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5