1-(4-{7-chloro-3-[({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}amino)methyl]quinolin-2-yl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 837172
• 分子式: C26H31ClN4O
• 平均质量: 451.00354
• 单一同位素质量: 450.21863931
• SMILES: C12(C3C=CC2CC3CNCc2c(nc3c(c2)ccc(c3)Cl)N2CCN(C(=O)C)CC2)CC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CNCC1CC2C3(C1C=C2)CC3)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C26H31ClN4O/c1-17(32)30-8-10-31(11-9-30)25-20(12-18-2-4-22(27)14-24(18)29-25)16-28-15-19-13-21-3-5-23(19)26(21)6-7-26/h2-5,12,14,19,21,23,28H,6-11,13,15-16H2,1H3
• InChIKey: JXRXMUUBKPYWQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{7-chloro-3-[({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}amino)methyl]quinolin-2-yl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{7-chloro-3-[({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}amino)methyl]quinolin-2-yl}piperazin-1-yl)ethanone
• 别名: 1-[2-(4-acetyl-1-piperazinyl)-7-chloro-3-quinolinyl]-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42363238
• LogD (pH = 7.4): 1.4423358
• Log P: 3.611255
• 摩尔折射率: 129.8726 cm^3
• 极化性: 50.827618 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.36
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5