N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-2-phenylethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 487044
• 分子式: C29H40N4O
• 平均质量: 460.6541
• 单一同位素质量: 460.32021192
• SMILES: c1(C(=O)N(C(C2CCN(CC3=CC[C@@H]4C([C@H]3C4)(C)C)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccccc1)C
• InChI: InChI=1S/C29H40N4O/c1-29(2)24-11-10-23(25(29)19-24)20-33-16-12-22(13-17-33)27(18-21-8-6-5-7-9-21)32(4)28(34)26-14-15-31(3)30-26/h5-10,14-15,22,24-25,27H,11-13,16-20H2,1-4H3/t24-,25-,27?/m0/s1
• InChIKey: UKGUGRLTXUWANH-MVAOMIMOSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-2-phenylethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)-2-phenylethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3365127
• LogD (pH = 7.4): 2.7179494
• Log P: 4.6847243
• 摩尔折射率: 151.0038 cm^3
• 极化性: 53.598747 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.77
• LOG S: -5.56
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7