[9-(cyclopropylmethyl)-3-[(4-fluoro-3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase编号: 363354
• 分子式: C22H33FN2O2
• 平均质量: 376.5080232
• 单一同位素质量: 376.25260653
• SMILES: N1(CC(C2(CC1)CCN(CC1CC1)CC2)CO)Cc1cc(c(cc1)F)OC
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)CC1CC1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C22H33FN2O2/c1-27-21-12-18(4-5-20(21)23)14-25-11-8-22(19(15-25)16-26)6-9-24(10-7-22)13-17-2-3-17/h4-5,12,17,19,26H,2-3,6-11,13-16H2,1H3
• InChIKey: QENFQFYHALZWJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [9-(cyclopropylmethyl)-3-[(4-fluoro-3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC传统名: [9-(cyclopropylmethyl)-3-[(4-fluoro-3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• 别名: [9-(cyclopropylmethyl)-3-(4-fluoro-3-methoxybenzyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.413728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8171322
• LogD (pH = 7.4): -0.7216696
• Log P: 2.3306375
• 摩尔折射率: 107.2144 cm^3
• 极化性: 41.602856 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.96
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6