1-[(2-fluorophenyl)methoxy]-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 365825
• 分子式: C25H33FN2O2
• 平均质量: 412.5401232
• 单一同位素质量: 412.25260653
• SMILES: N1(C2(CCN(CC3=CC[C@@H](C(=C)C)CC3)CC2)CCC1=O)OCc1c(F)cccc1
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCC2(CC1)CCC(=O)N2OCc1ccccc1F
• InChI: InChI=1S/C25H33FN2O2/c1-19(2)21-9-7-20(8-10-21)17-27-15-13-25(14-16-27)12-11-24(29)28(25)30-18-22-5-3-4-6-23(22)26/h3-7,21H,1,8-18H2,2H3/t21-/m1/s1
• InChIKey: VOWMQSQNTBXUIM-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methoxy]-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methoxy]-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-[(2-fluorobenzyl)oxy]-8-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9477216
• LogD (pH = 7.4): 2.6018255
• Log P: 4.070538
• 摩尔折射率: 118.6682 cm^3
• 极化性: 45.720036 Å^3
• 极化表面积: 32.78 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: 5.07
• LOG S: -6.54
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6