2-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 318244
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)CSCC2CC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCOCC1)CSCC1CC1
• InChI: InChI=1S/C19H30N2O3S/c22-17(13-25-12-15-2-3-15)20-9-7-19(14-20)6-1-8-21(18(19)23)16-4-10-24-11-5-16/h15-16H,1-14H2
• InChIKey: GVGCMPGBFVRDQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[(cyclopropylmethyl)thio]acetyl}-7-(tetrahydro-2H-pyran-4-yl)-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): 0.62053096
• LogD (pH = 7.4): 0.6205329
• Log P: 0.6205329
• 摩尔折射率: 99.8191 cm^3
• 极化性: 39.004158 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.15
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5