4-[(6-chloro-2H-chromen-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 630233
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: C12(N(CCN(C1)CC1=Cc3c(OC1)ccc(c3)Cl)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)CC1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-23-8-9-24(14-20(23)5-4-19(25)22-7-6-20)12-15-10-16-11-17(21)2-3-18(16)26-13-15/h2-3,10-11H,4-9,12-14H2,1H3,(H,22,25)
• InChIKey: VXJDFGABAAANET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-chloro-2H-chromen-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(6-chloro-2H-chromen-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(6-chloro-2H-chromen-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.471268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6592987
• LogD (pH = 7.4): -0.11585009
• Log P: 1.5915797
• 摩尔折射率: 104.7469 cm^3
• 极化性: 40.553303 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.88
• LOG S: -3.55
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2