methyl 4-{4-[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl}benzoate

• ChemBase编号: 403984
• 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)N2CCN(c3ccc(C(=O)OC)cc3)CC2)[C@H]2C[C@@H]([C@@H]1N)CC2
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)[C@@H]1[C@@H]2CC[C@H]([C@@H]1N)C2
• InChI: InChI=1S/C20H27N3O3/c1-26-20(25)13-4-6-16(7-5-13)22-8-10-23(11-9-22)19(24)17-14-2-3-15(12-14)18(17)21/h4-7,14-15,17-18H,2-3,8-12,21H2,1H3/t14-,15+,17-,18+/m1/s1
• InChIKey: UEZVUUXWKVLEAJ-ATLSCFEFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3038878
• LogD (pH = 7.4): -0.32125324
• Log P: 1.6782873
• 摩尔折射率: 99.8254 cm^3
• 极化性: 38.541065 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: 1.61
• LOG S: -3.18
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4