3-(2-methyl-1H-indol-1-yl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase编号: 442660
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H27N3O/c1-15-11-17-5-3-4-6-19(17)23(15)10-9-20(24)22-13-16-7-8-18(14-22)21(2)12-16/h3-6,11,16,18H,7-10,12-14H2,1-2H3/t16-,18-/m1/s1
• InChIKey: CMNMXBLDYGNHPZ-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-indol-1-yl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylindol-1-yl)propan-1-one
• 别名: (1R*,5R*)-6-methyl-3-[3-(2-methyl-1H-indol-1-yl)propanoyl]-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): -0.6340203
• LogD (pH = 7.4): 1.1113087
• Log P: 2.2678566
• 摩尔折射率: 97.462 cm^3
• 极化性: 38.864426 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: 3.36
• LOG S: -4.44
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3