{9-[(3-fluorophenyl)methyl]-3-[3-(methylsulfanyl)propyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 411156
• 分子式: C21H33FN2OS
• 平均质量: 380.5629232
• 单一同位素质量: 380.22976291
• SMILES: C12(C(CN(CC1)CCCSC)CO)CCN(Cc1cc(F)ccc1)CC2
• Canonical SMILES: CSCCCN1CCC2(C(C1)CO)CCN(CC2)Cc1cccc(c1)F
• InChI: InChI=1S/C21H33FN2OS/c1-26-13-3-9-23-10-6-21(19(16-23)17-25)7-11-24(12-8-21)15-18-4-2-5-20(22)14-18/h2,4-5,14,19,25H,3,6-13,15-17H2,1H3
• InChIKey: VFIVBIUDECDBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[(3-fluorophenyl)methyl]-3-[3-(methylsulfanyl)propyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-[(3-fluorophenyl)methyl]-3-[3-(methylsulfanyl)propyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: {9-(3-fluorobenzyl)-3-[3-(methylthio)propyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.413746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.413917
• LogD (pH = 7.4): -0.62673044
• Log P: 2.715968
• 摩尔折射率: 110.6465 cm^3
• 极化性: 42.873093 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 2.73
• LOG S: -3.3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7