N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 635875
• 分子式: C19H32N2O3S
• 平均质量: 368.53398
• 单一同位素质量: 368.21336389
• SMILES: c1(oc(cc1)CSCCNC1CC2(OCC1)CCOCC2)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC1CCOC2(C1)CCOCC2)C
• InChI: InChI=1S/C19H32N2O3S/c1-21(2)14-17-3-4-18(24-17)15-25-12-8-20-16-5-9-23-19(13-16)6-10-22-11-7-19/h3-4,16,20H,5-15H2,1-2H3
• InChIKey: KVTSVTLSSBSQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-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): -4.9257326
• LogD (pH = 7.4): -2.5540571
• Log P: 0.8320638
• 摩尔折射率: 104.2868 cm^3
• 极化性: 40.85426 Å^3
• 极化表面积: 46.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.79
• 极化表面积: 46.87 Å^2
• 可自由旋转的化学键: 8