9-[(5-butylthiophen-2-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 413026
• 分子式: C19H33N3S
• 平均质量: 335.55042
• 单一同位素质量: 335.23951907
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1sc(cc1)CCCC)CC2
• Canonical SMILES: CCCCc1ccc(s1)CN1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C19H33N3S/c1-4-5-6-17-7-8-18(23-17)15-22-11-9-19(10-12-22)16-20(2)13-14-21(19)3/h7-8H,4-6,9-16H2,1-3H3
• InChIKey: BSHZJKNLFRBMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-butylthiophen-2-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-[(5-butylthiophen-2-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-[(5-butyl-2-thienyl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0062592
• LogD (pH = 7.4): -0.13423787
• Log P: 3.6047852
• 摩尔折射率: 101.6637 cm^3
• 极化性: 39.6581 Å^3
• 极化表面积: 9.72 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: 0
• Log P: 3.51
• LOG S: -3.64
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5