4-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N-methylpyridin-2-amine

• ChemBase编号: 482213
• 分子式: C23H29FN4O2
• 平均质量: 412.5003632
• 单一同位素质量: 412.22745441
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1ccnc(c1)NC)F
• InChI: InChI=1S/C23H29FN4O2/c1-25-21-13-17(6-9-26-21)22(29)28-11-8-23(16-28)7-3-10-27(15-23)14-18-12-19(30-2)4-5-20(18)24/h4-6,9,12-13H,3,7-8,10-11,14-16H2,1-2H3,(H,25,26)
• InChIKey: JWTUKOFQWBJMQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N-methylpyridin-2-amine
• IUPAC传统名: 4-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N-methylpyridin-2-amine
• 别名: 4-{[7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12689103
• LogD (pH = 7.4): 1.9109535
• Log P: 2.3780875
• 摩尔折射率: 117.354 cm^3
• 极化性: 43.662598 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.84
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3