1-methyl-4-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 513199
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(=O)CCN2CC3(N(CC2)C)CCC(=O)NCC3)c2c(CCC1)cccc2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCC(=O)N1CCCc3c1cccc3)CCN2C
• InChI: InChI=1S/C22H32N4O2/c1-24-15-16-25(17-22(24)10-8-20(27)23-12-11-22)14-9-21(28)26-13-4-6-18-5-2-3-7-19(18)26/h2-3,5,7H,4,6,8-17H2,1H3,(H,23,27)
• InChIKey: HTSLJXGFCVLMQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.509708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5075858
• LogD (pH = 7.4): -1.0782896
• Log P: 0.8274715
• 摩尔折射率: 110.8401 cm^3
• 极化性: 43.06214 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.91
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3