5-(hydroxymethyl)-2-methyl-4-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)pyridin-3-ol

• ChemBase编号: 354811
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(c(c(ncc1CO)C)O)CN1CC2(CC1)CCN(CC2)C
• Canonical SMILES: OCc1cnc(c(c1CN1CCC2(C1)CCN(CC2)C)O)C
• InChI: InChI=1S/C17H27N3O2/c1-13-16(22)15(14(11-21)9-18-13)10-20-8-5-17(12-20)3-6-19(2)7-4-17/h9,21-22H,3-8,10-12H2,1-2H3
• InChIKey: KBGXJQFPALDNEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-2-methyl-4-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)pyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-2-methyl-4-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)pyridin-3-ol
• 别名: 5-(hydroxymethyl)-2-methyl-4-[(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)methyl]pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.5128775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.1204543
• LogD (pH = 7.4): -3.4454095
• Log P: -1.0288953
• 摩尔折射率: 88.7677 cm^3
• 极化性: 34.26211 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.04
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3