3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(thiolan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 458589
• 分子式: C17H31N3O3S
• 平均质量: 357.51134
• 单一同位素质量: 357.20861287
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CCSC1)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C1CSCC1)C
• InChI: InChI=1S/C17H31N3O3S/c1-18(10-11-22-2)8-9-20-14-17(23-16(20)21)4-6-19(7-5-17)15-3-12-24-13-15/h15H,3-14H2,1-2H3
• InChIKey: YTJNBCGAIVIVKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(thiolan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(thiolan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(tetrahydro-3-thienyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.285949
• LogD (pH = 7.4): -1.8800962
• Log P: 0.4238669
• 摩尔折射率: 98.0589 cm^3
• 极化性: 38.57615 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.28
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7