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

• ChemBase编号: 770852
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: N1(C(=O)Cc2sccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)Cc1cccs1
• InChI: InChI=1S/C17H24N2OS/c20-17(8-16-2-1-7-21-16)19-11-14-5-6-15(12-19)18(10-14)9-13-3-4-13/h1-2,7,13-15H,3-6,8-12H2/t14-,15-/m1/s1
• InChIKey: XPDMVQIWWOHTBZ-HUUCEWRRSA-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-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(thiophen-2-yl)ethanone
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-(2-thienylacetyl)-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): -0.92251354
• LogD (pH = 7.4): 0.5734772
• Log P: 2.362068
• 摩尔折射率: 85.6846 cm^3
• 极化性: 33.46589 Å^3
• 极化表面积: 23.55 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: 2.71
• LOG S: -3.73
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4