3-[5-({3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}methyl)thiophen-3-yl]prop-2-yn-1-ol

• ChemBase编号: 621180
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: C12(N(CCCN(C1)Cc1scc(C#CCO)c1)C)CCN(CC2)C
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C19H29N3OS/c1-20-10-6-19(7-11-20)16-22(9-4-8-21(19)2)14-18-13-17(15-24-18)5-3-12-23/h13,15,23H,4,6-12,14,16H2,1-2H3
• InChIKey: PRROBEVSBPTDGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}methyl)thiophen-3-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-({3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}methyl)thiophen-3-yl]prop-2-yn-1-ol
• 别名: 3-{5-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)methyl]-3-thienyl}prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.4890265
• LogD (pH = 7.4): -3.0916233
• Log P: 1.3916724
• 摩尔折射率: 100.1946 cm^3
• 极化性: 39.231785 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.61
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4