9-(6-chloroquinolin-4-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 716630
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: C12(C(=O)NCCN1C)CCN(c1c3c(ncc1)ccc(c3)Cl)CC2
• Canonical SMILES: Clc1ccc2c(c1)c(ccn2)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C18H21ClN4O/c1-22-11-8-21-17(24)18(22)5-9-23(10-6-18)16-4-7-20-15-3-2-13(19)12-14(15)16/h2-4,7,12H,5-6,8-11H2,1H3,(H,21,24)
• InChIKey: YATOIJGIXANMTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-chloroquinolin-4-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(6-chloroquinolin-4-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-(6-chloroquinolin-4-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.422305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92603534
• LogD (pH = 7.4): 1.4787221
• Log P: 1.8211341
• 摩尔折射率: 95.5381 cm^3
• 极化性: 37.78488 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.12
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 1