1'-[1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]spiro[indene-1,4'-piperidine]

• ChemBase编号: 437573
• 分子式: C31H34N4O
• 平均质量: 478.62786
• 单一同位素质量: 478.27326173
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCC2(C=Cc3c2cccc3)CC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCC2(CC1)C=Cc1c2cccc1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C31H34N4O/c1-33-28-11-10-25(34-18-15-31(16-19-34)14-12-23-7-4-5-9-27(23)31)20-26(28)29(32-33)30(36)35-17-13-22-6-2-3-8-24(22)21-35/h2-9,12,14,25H,10-11,13,15-21H2,1H3
• InChIKey: DNIRJXYYRMDOJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-yl]spiro[indene-1,4'-piperidine]
• 别名: 1'-[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4757694
• LogD (pH = 7.4): 3.0130208
• Log P: 4.7293963
• 摩尔折射率: 157.9097 cm^3
• 极化性: 55.00743 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.44
• LOG S: -7.2
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2