2-(cyclopropylmethyl)-8-[2-(methylamino)pyridine-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 519342
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1cc(ncc1)NC)CCC2)CC1CC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C20H28N4O2/c1-21-17-11-16(6-9-22-17)19(26)23-10-2-7-20(13-23)8-5-18(25)24(14-20)12-15-3-4-15/h6,9,11,15H,2-5,7-8,10,12-14H2,1H3,(H,21,22)
• InChIKey: PAQLKOIAYLEFAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[2-(methylamino)pyridine-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[2-(methylamino)pyridine-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[2-(methylamino)isonicotinoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8527635
• LogD (pH = 7.4): 0.9405774
• Log P: 0.94182956
• 摩尔折射率: 102.2303 cm^3
• 极化性: 38.219498 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.73
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4