4-chloro-5-{[7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 613729
• 分子式: C19H31ClN4S
• 平均质量: 382.99424
• 单一同位素质量: 382.19579569
• SMILES: n1c(sc(c1Cl)CN1CC2(CN(CC3CCC3)CCC2)CC1)N(C)C
• Canonical SMILES: Clc1nc(sc1CN1CCC2(C1)CCCN(C2)CC1CCC1)N(C)C
• InChI: InChI=1S/C19H31ClN4S/c1-22(2)18-21-17(20)16(25-18)12-24-10-8-19(14-24)7-4-9-23(13-19)11-15-5-3-6-15/h15H,3-14H2,1-2H3
• InChIKey: ZFWUSCVCPRDORL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{[7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-{[7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-5-{[7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36544847
• LogD (pH = 7.4): 1.1926727
• Log P: 4.095319
• 摩尔折射率: 108.6858 cm^3
• 极化性: 41.516205 Å^3
• 极化表面积: 22.61 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: 4.26
• LOG S: -2.86
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4