(1S,4S)-N,3,3-trimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 385434
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: [C@@]12(C(=C)C([C@H](C1)CC2)(C)C)C(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)[C@@]12CC[C@@H](C1)C(C2=C)(C)C)C
• InChI: InChI=1S/C19H29N3O/c1-14-18(2,3)16-8-9-19(14,11-16)17(23)21(4)10-6-7-15-12-20-22(5)13-15/h12-13,16H,1,6-11H2,2-5H3/t16-,19-/m0/s1
• InChIKey: CQWSAHUREIDGTB-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-N,3,3-trimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: (1S,4S)-N,3,3-trimethyl-2-methylidene-N-[3-(1-methylpyrazol-4-yl)propyl]bicyclo[2.2.1]heptane-1-carboxamide
• 别名: (1S*,4S*)-N,3,3-trimethyl-2-methylene-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]bicyclo[2.2.1]heptane-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8771977
• LogD (pH = 7.4): 2.877306
• Log P: 2.8773074
• 摩尔折射率: 104.3297 cm^3
• 极化性: 36.028694 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.07
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5