1-methyl-4-[2-(phenylsulfanyl)ethyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 626301
• 分子式: C21H31N3OS
• 平均质量: 373.55534
• 单一同位素质量: 373.21878363
• SMILES: C12(N(CCN(C1)CCSc1ccccc1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCSc1ccccc1)CCN2C
• InChI: InChI=1S/C21H31N3OS/c1-3-12-24-13-11-21(10-9-20(24)25)18-23(15-14-22(21)2)16-17-26-19-7-5-4-6-8-19/h3-8H,1,9-18H2,2H3
• InChIKey: KAALUDFUFCWHKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(phenylsulfanyl)ethyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[2-(phenylsulfanyl)ethyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-[2-(phenylthio)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.633609
• LogD (pH = 7.4): 1.0454016
• Log P: 2.4548287
• 摩尔折射率: 111.8628 cm^3
• 极化性: 43.577927 Å^3
• 极化表面积: 26.79 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: 3.06
• LOG S: -4.54
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6