2-(cyclopropylmethyl)-8-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 358401
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CSCC1CC1)CCC2)CC1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)CSCC1CC1
• InChI: InChI=1S/C19H30N2O2S/c22-17-6-8-19(14-21(17)10-15-2-3-15)7-1-9-20(13-19)18(23)12-24-11-16-4-5-16/h15-16H,1-14H2
• InChIKey: NXULZMOLUPXJFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-{[(cyclopropylmethyl)thio]acetyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5284654
• LogD (pH = 7.4): 1.5284659
• Log P: 1.5284659
• 摩尔折射率: 97.6808 cm^3
• 极化性: 38.294846 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.89
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6