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

• ChemBase编号: 585846
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: n1(ccc2c1cccc2)CC(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H27N3O/c25-21(15-22-10-9-18-3-1-2-4-20(18)22)24-13-17-7-8-19(14-24)23(12-17)11-16-5-6-16/h1-4,9-10,16-17,19H,5-8,11-15H2/t17-,19-/m1/s1
• InChIKey: HMSQTGKPUXOPBM-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(indol-1-yl)ethanone
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-(1H-indol-1-ylacetyl)-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): -0.6571338
• LogD (pH = 7.4): 0.8605435
• Log P: 2.6118598
• 摩尔折射率: 99.5549 cm^3
• 极化性: 40.053593 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: 3.57
• LOG S: -4.71
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4