N-benzyl-N,1-dimethyl-5-{spiro[indene-1,4'-piperidine]-1'-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 522806
• 分子式: C30H34N4O
• 平均质量: 466.61716
• 单一同位素质量: 466.27326173
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCC2(C=Cc3c2cccc3)CC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)N1CCC2(CC1)C=Cc1c2cccc1)C)Cc1ccccc1
• InChI: InChI=1S/C30H34N4O/c1-32(21-22-8-4-3-5-9-22)29(35)28-25-20-24(12-13-27(25)33(2)31-28)34-18-16-30(17-19-34)15-14-23-10-6-7-11-26(23)30/h3-11,14-15,24H,12-13,16-21H2,1-2H3
• InChIKey: DGCDUQOSKCSADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-{spiro[indene-1,4'-piperidine]-1'-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-N,1-dimethyl-5-{spiro[indene-1,4'-piperidine]-1'-yl}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-N,1-dimethyl-5-(1'H-spiro[indene-1,4'-piperidin]-1'-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4358557
• LogD (pH = 7.4): 2.9730763
• Log P: 4.689508
• 摩尔折射率: 154.6001 cm^3
• 极化性: 53.90052 Å^3
• 极化表面积: 41.37 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: 4.15
• LOG S: -6.42
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4