N-(4-{[(1R,5S,6S)-6-(4-methylpiperazine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl}phenyl)acetamide

• ChemBase编号: 455020
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1ccc(NC(=O)C)cc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C20H28N4O2/c1-14(25)21-16-5-3-15(4-6-16)11-23-12-17-18(13-23)19(17)20(26)24-9-7-22(2)8-10-24/h3-6,17-19H,7-13H2,1-2H3,(H,21,25)/t17-,18+,19+
• InChIKey: LDUQNFRVZJTJKU-BWTSREIZSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1R,5S,6S)-6-(4-methylpiperazine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(1R,5S,6S)-6-(4-methylpiperazine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl}phenyl)acetamide
• 别名: N-[4-({(1R*,5S*,6r)-6-[(4-methylpiperazin-1-yl)carbonyl]-3-azabicyclo[3.1.0]hex-3-yl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.366241
• LogD (pH = 7.4): -1.3372647
• Log P: 0.09007511
• 摩尔折射率: 103.4503 cm^3
• 极化性: 39.377968 Å^3
• 极化表面积: 55.89 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: 1
• Log P: -0.2
• LOG S: -2.94
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4