[9-(cyclopropylmethyl)-3-(2-methylpyrimidine-5-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase编号: 434125
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)c2cnc(nc2)C)CC(C2(CC1)CCN(CC1CC1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)CC1CC1)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C20H30N4O2/c1-15-21-10-17(11-22-15)19(26)24-9-6-20(18(13-24)14-25)4-7-23(8-5-20)12-16-2-3-16/h10-11,16,18,25H,2-9,12-14H2,1H3
• InChIKey: KWJUFJILECNLED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [9-(cyclopropylmethyl)-3-(2-methylpyrimidine-5-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC传统名: [9-(cyclopropylmethyl)-3-(2-methylpyrimidine-5-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• 别名: {9-(cyclopropylmethyl)-3-[(2-methylpyrimidin-5-yl)carbonyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.412892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.187643
• LogD (pH = 7.4): -1.7613506
• Log P: 0.2796494
• 摩尔折射率: 102.1526 cm^3
• 极化性: 38.890247 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.62
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4