1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 838864
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: N1(C2CC3(OCC2)CCOCC3)CCN(Cc2sccc2)CCC1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H30N2O2S/c1-3-18(24-14-1)16-20-7-2-8-21(10-9-20)17-4-11-23-19(15-17)5-12-22-13-6-19/h1,3,14,17H,2,4-13,15-16H2
• InChIKey: PNRLQOGNPFARAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-(1,9-dioxaspiro[5.5]undec-4-yl)-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1283016
• LogD (pH = 7.4): -0.80725926
• Log P: 1.5807441
• 摩尔折射率: 99.2467 cm^3
• 极化性: 38.851753 Å^3
• 极化表面积: 24.94 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: 3.55
• LOG S: -3.01
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3