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

• ChemBase编号: 352402
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: [C@@H]1(C(=O)N2CC(=O)N(c3c(OC)cccc3)CC2)[C@H]2C[C@@H]([C@@H]1N)CC2
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)[C@@H]1[C@@H]2CC[C@H]([C@@H]1N)C2
• InChI: InChI=1S/C19H25N3O3/c1-25-15-5-3-2-4-14(15)22-9-8-21(11-16(22)23)19(24)17-12-6-7-13(10-12)18(17)20/h2-5,12-13,17-18H,6-11,20H2,1H3/t12-,13+,17-,18+/m1/s1
• InChIKey: GCHWNMNKJUTLNW-OBQMCUGOSA-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-(2-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-(2-methoxyphenyl)piperazin-2-one
• 别名: 4-{[(1R*,2R*,3S*,4S*)-3-aminobicyclo[2.2.1]hept-2-yl]carbonyl}-1-(2-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.256083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5984159
• LogD (pH = 7.4): -1.6158087
• Log P: 0.38372558
• 摩尔折射率: 93.2235 cm^3
• 极化性: 36.701317 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.63
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 3