N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 412385
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC1CC2(OCC1)CCOCC2
• Canonical SMILES: Cc1nc(CCNC2CCOC3(C2)CCOCC3)nc2c1CCCC2
• InChI: InChI=1S/C20H31N3O2/c1-15-17-4-2-3-5-18(17)23-19(22-15)6-10-21-16-7-11-25-20(14-16)8-12-24-13-9-20/h16,21H,2-14H2,1H3
• InChIKey: CUZHWRRGUDMDOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9583787
• LogD (pH = 7.4): -0.98566926
• Log P: 1.3615645
• 摩尔折射率: 98.6709 cm^3
• 极化性: 38.417686 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.39
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4