1-methoxy-8-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 635115
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C2(CCN(Cc3cc4c(N(CCC4)C)cc3)CC2)CCC1=O)OC
• Canonical SMILES: CON1C(=O)CCC21CCN(CC2)Cc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C20H29N3O2/c1-21-11-3-4-17-14-16(5-6-18(17)21)15-22-12-9-20(10-13-22)8-7-19(24)23(20)25-2/h5-6,14H,3-4,7-13,15H2,1-2H3
• InChIKey: IMDLKMVJPSHWKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methoxy-8-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methoxy-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methoxy-8-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9919053
• LogD (pH = 7.4): 0.73014
• Log P: 2.0627186
• 摩尔折射率: 100.7973 cm^3
• 极化性: 38.407993 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.17
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3