2-cyclopropyl-8-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 734806
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC2(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C19H24N2O4S/c22-15-4-6-19(12-21(15)13-2-3-13)5-1-7-20(11-19)18(23)17-16-14(10-26-17)24-8-9-25-16/h10,13H,1-9,11-12H2
• InChIKey: CKBSIBAYAIJNFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2032672
• LogD (pH = 7.4): 1.2032675
• Log P: 1.2032675
• 摩尔折射率: 96.9964 cm^3
• 极化性: 37.34332 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.75
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2