7-(propan-2-yl)-2-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 417991
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)c2cc3c(nc2)CCCC3)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1cnc2c(c1)CCCC2)C
• InChI: InChI=1S/C21H29N3O2/c1-15(2)24-10-5-8-21(20(24)26)9-11-23(14-21)19(25)17-12-16-6-3-4-7-18(16)22-13-17/h12-13,15H,3-11,14H2,1-2H3
• InChIKey: NLXHYEDURJUOJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(propan-2-yl)-2-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0622606
• LogD (pH = 7.4): 2.1044605
• Log P: 2.105028
• 摩尔折射率: 101.6116 cm^3
• 极化性: 38.75817 Å^3
• 极化表面积: 53.51 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: 1.9
• LOG S: -3.42
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2