N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 712107
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(c2c(CCC1)cccc2)CCCNC1CC2(OCC1)CCOCC2
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H32N2O2/c1-2-7-20-18(5-1)6-3-12-23(20)13-4-11-22-19-8-14-25-21(17-19)9-15-24-16-10-21/h1-2,5,7,19,22H,3-4,6,8-17H2
• InChIKey: ATMKBGWRWGVCJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1581795
• LogD (pH = 7.4): -0.67672104
• Log P: 2.107444
• 摩尔折射率: 102.8276 cm^3
• 极化性: 39.742825 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.19
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 5