3-[(3-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)(methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 705160
• 分子式: C18H31N3O4S
• 平均质量: 385.52144
• 单一同位素质量: 385.20352749
• SMILES: S1(=O)(=O)CC(N(CCC(=O)N2CCC3(CN(C(=O)C3)CC)CC2)C)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)CCN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C18H31N3O4S/c1-3-20-14-18(12-17(20)23)6-9-21(10-7-18)16(22)4-8-19(2)15-5-11-26(24,25)13-15/h15H,3-14H2,1-2H3
• InChIKey: GCTPUGWRQUPADP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)(methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[(3-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)(methyl)amino]-1λ^6-thiolane-1,1-dione
• 别名: 8-[N-(1,1-dioxidotetrahydro-3-thienyl)-N-methyl-beta-alanyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4530318
• LogD (pH = 7.4): -2.04381
• Log P: -1.8775587
• 摩尔折射率: 100.2484 cm^3
• 极化性: 39.87027 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.7
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5