2-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 848953
• 分子式: C17H28N2O3S
• 平均质量: 340.48082
• 单一同位素质量: 340.18206377
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)CSCC2CC2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)CSCC1CC1
• InChI: InChI=1S/C17H28N2O3S/c1-22-10-9-18-7-2-5-17(16(18)21)6-8-19(13-17)15(20)12-23-11-14-3-4-14/h14H,2-13H2,1H3
• InChIKey: LGFDWRBMBKWJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[(cyclopropylmethyl)thio]acetyl}-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.612371
• LogD (pH = 7.4): 0.61237127
• Log P: 0.61237127
• 摩尔折射率: 92.3871 cm^3
• 极化性: 36.052776 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.84
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7