8-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 390427
• 分子式: C20H25ClN2O4
• 平均质量: 392.8765
• 单一同位素质量: 392.15028497
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Cc1c(cc3c(c1)OCCO3)Cl)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C20H25ClN2O4/c1-2-22-13-20(12-19(22)25)3-5-23(6-4-20)18(24)10-14-9-16-17(11-15(14)21)27-8-7-26-16/h9,11H,2-8,10,12-13H2,1H3
• InChIKey: CVHLGZXUHDKGAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1653632
• LogD (pH = 7.4): 1.1653634
• Log P: 1.1653634
• 摩尔折射率: 102.0531 cm^3
• 极化性: 39.62192 Å^3
• 极化表面积: 59.08 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: 2.53
• LOG S: -4.22
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3