(1R,4S)-N-[(2-chloropyridin-3-yl)methyl]-N,1,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase编号: 639951
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: CN(C(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C)Cc1cccnc1Cl
• InChI: InChI=1S/C17H21ClN2O3/c1-15(2)16(3)7-8-17(15,14(22)23-16)13(21)20(4)10-11-6-5-9-19-12(11)18/h5-6,9H,7-8,10H2,1-4H3/t16-,17+/m1/s1
• InChIKey: FZYUSXPUJFEHFR-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-N-[(2-chloropyridin-3-yl)methyl]-N,1,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC传统名: (1R,4S)-N-[(2-chloropyridin-3-yl)methyl]-N,1,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• 别名: (1R,4S)-N-[(2-chloropyridin-3-yl)methyl]-N,1,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.466019
• LogD (pH = 7.4): 2.4660296
• Log P: 2.4660296
• 摩尔折射率: 87.0857 cm^3
• 极化性: 34.024372 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 1.07
• LOG S: -2.57
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4