1,4-dimethyl-9-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 597922
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1sc(cc1)C1OCCC1)CC2
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)Cc1ccc(s1)C1CCCO1)C
• InChI: InChI=1S/C19H31N3OS/c1-20-11-12-21(2)19(15-20)7-9-22(10-8-19)14-16-5-6-18(24-16)17-4-3-13-23-17/h5-6,17H,3-4,7-15H2,1-2H3
• InChIKey: FMGVUHHHIWOTJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-9-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,4-dimethyl-9-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,4-dimethyl-9-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.305047
• LogD (pH = 7.4): -1.2244356
• Log P: 2.098999
• 摩尔折射率: 101.4438 cm^3
• 极化性: 39.685085 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.95
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 3