1-(4-{[(1R,5S,6S)-6-(4-acetylpiperazine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 820633
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1cc(sc1)C(=O)C)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1csc(c1)C(=O)C)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H25N3O3S/c1-12(23)17-7-14(11-26-17)8-20-9-15-16(10-20)18(15)19(25)22-5-3-21(4-6-22)13(2)24/h7,11,15-16,18H,3-6,8-10H2,1-2H3/t15-,16+,18+
• InChIKey: PBGHTJUXCWQSPP-VQFNDLOPSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1R,5S,6S)-6-(4-acetylpiperazine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(1R,5S,6S)-6-(4-acetylpiperazine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-[4-({(1R*,5S*,6r)-6-[(4-acetylpiperazin-1-yl)carbonyl]-3-azabicyclo[3.1.0]hex-3-yl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.270158
• LogD (pH = 7.4): -0.7140859
• Log P: -0.45021203
• 摩尔折射率: 100.1512 cm^3
• 极化性: 38.474926 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.71
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4