3-(5-{3,9-diazaspiro[5.5]undecan-3-ylmethyl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase编号: 498433
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: s1c(ccc1C#CCO)CN1CCC2(CC1)CCNCC2
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C17H24N2OS/c20-13-1-2-15-3-4-16(21-15)14-19-11-7-17(8-12-19)5-9-18-10-6-17/h3-4,18,20H,5-14H2
• InChIKey: UDGKNHPQNAQFRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{3,9-diazaspiro[5.5]undecan-3-ylmethyl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{3,9-diazaspiro[5.5]undecan-3-ylmethyl}thiophen-2-yl)prop-2-yn-1-ol
• 别名: 3-[5-(3,9-diazaspiro[5.5]undec-3-ylmethyl)-2-thienyl]prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.009676
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.4637136
• LogD (pH = 7.4): -2.3932478
• Log P: 1.9639457
• 摩尔折射率: 86.1184 cm^3
• 极化性: 34.030796 Å^3
• 极化表面积: 35.5 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: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -2.26
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4