(2R)-2-cyclohexyl-2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

• ChemBase编号: 594824
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)[C@@H](C1CCCCC1)O
• Canonical SMILES: O=C([C@@H](C1CCCCC1)O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H27N3O2/c1-12-16(15-7-8-19-9-14(15)10-20-12)11-21-18(23)17(22)13-5-3-2-4-6-13/h10,13,17,19,22H,2-9,11H2,1H3,(H,21,23)/t17-/m1/s1
• InChIKey: UQJJEPGUHFPMJW-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC传统名: (2R)-2-cyclohexyl-2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• 别名: (2R)-2-cyclohexyl-2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.909454
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0900617
• LogD (pH = 7.4): -0.5578246
• Log P: 0.93878746
• 摩尔折射率: 90.1599 cm^3
• 极化性: 35.10311 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 3
• Log P: 1.11
• LOG S: -1.16
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4