2-(3-methylphenyl)-N-(1-{3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecane-4-carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 353154
• 分子式: C29H32N4O2
• 平均质量: 468.58998
• 单一同位素质量: 468.25252628
• SMILES: N1(C(=O)c2cc(n3ncc(c3)NC(=O)Cc3cc(ccc3)C)ccc2)[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: O=C(Nc1cnn(c1)c1cccc(c1)C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)Cc1cccc(c1)C
• InChI: InChI=1S/C29H32N4O2/c1-19-4-2-5-20(8-19)14-28(34)31-25-16-30-33(18-25)26-7-3-6-24(15-26)29(35)32-17-23-10-21-9-22(11-23)13-27(32)12-21/h2-8,15-16,18,21-23,27H,9-14,17H2,1H3,(H,31,34)/t21-,22+,23+,27-
• InChIKey: KTYSOOCVMKCJDO-DVTHYGRISA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenyl)-N-(1-{3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-(3-methylphenyl)-N-(1-{3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]phenyl}pyrazol-4-yl)acetamide
• 别名: N-(1-{3-[(1R*,3S*,6R*,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-ylcarbonyl]phenyl}-1H-pyrazol-4-yl)-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.665079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7435417
• LogD (pH = 7.4): 4.7435284
• Log P: 4.7435513
• 摩尔折射率: 138.9668 cm^3
• 极化性: 52.709465 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.88
• LOG S: -6.78
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5