4-[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 625524
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: [C@@H]1(C(=O)N2CC(=O)N(Cc3cc(OC)ccc3)CC2)[C@H]2C[C@@H]([C@@H]1N)CC2
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)[C@@H]1[C@@H]2CC[C@H]([C@@H]1N)C2
• InChI: InChI=1S/C20H27N3O3/c1-26-16-4-2-3-13(9-16)11-22-7-8-23(12-17(22)24)20(25)18-14-5-6-15(10-14)19(18)21/h2-4,9,14-15,18-19H,5-8,10-12,21H2,1H3/t14-,15+,18-,19+/m1/s1
• InChIKey: NZFAWXSRQOKCNV-OHQAAIJDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-{[(1R*,2R*,3S*,4S*)-3-aminobicyclo[2.2.1]hept-2-yl]carbonyl}-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.41652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5319011
• LogD (pH = 7.4): -1.5492941
• Log P: 0.45024025
• 摩尔折射率: 98.0585 cm^3
• 极化性: 38.547535 Å^3
• 极化表面积: 75.87 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: 1
• Log P: 0.73
• LOG S: -2.43
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4