2-methyl-9-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 550587
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CN2CCC3(CN(C(=O)CC3)C)CC2)c2c(cc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CN1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C22H31N3O2/c1-17-5-6-19-18(14-17)4-3-11-25(19)21(27)15-24-12-9-22(10-13-24)8-7-20(26)23(2)16-22/h5-6,14H,3-4,7-13,15-16H2,1-2H3
• InChIKey: JLXMJTOIVFQERA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 17.5495
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17368688
• LogD (pH = 7.4): 1.4764384
• Log P: 1.8489426
• 摩尔折射率: 107.5798 cm^3
• 极化性: 41.45732 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.61
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2