2-(cyclopropylmethyl)-8-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 829206
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ncc(c(c1)O)OC)CCC2)CC1CC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C20H29N3O3/c1-26-18-10-21-16(9-17(18)24)12-22-8-2-6-20(13-22)7-5-19(25)23(14-20)11-15-3-4-15/h9-10,15H,2-8,11-14H2,1H3,(H,21,24)
• InChIKey: ARGPDOGTXLANIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(4-hydroxy-5-methoxy-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.409987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11380317
• LogD (pH = 7.4): 1.0536914
• Log P: 1.1382335
• 摩尔折射率: 99.3158 cm^3
• 极化性: 38.888477 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.79
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5