8-[2-(propan-2-ylsulfanyl)ethyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 791898
• 分子式: C20H31N3OS
• 平均质量: 361.54464
• 单一同位素质量: 361.21878363
• SMILES: N1(C(=O)CCC2(C1)CN(CCSC(C)C)CCC2)Cc1ncccc1
• Canonical SMILES: CC(SCCN1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1)C
• InChI: InChI=1S/C20H31N3OS/c1-17(2)25-13-12-22-11-5-8-20(15-22)9-7-19(24)23(16-20)14-18-6-3-4-10-21-18/h3-4,6,10,17H,5,7-9,11-16H2,1-2H3
• InChIKey: RTTYXEYBMQEMPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(propan-2-ylsulfanyl)ethyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(isopropylsulfanyl)ethyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[2-(isopropylthio)ethyl]-2-(2-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1144239
• LogD (pH = 7.4): 0.40349862
• Log P: 2.177089
• 摩尔折射率: 105.3214 cm^3
• 极化性: 41.394352 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.71
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6