3-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide

• ChemBase编号: 598168
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)CCC(=O)N
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CCC(=O)N
• InChI: InChI=1S/C19H27N3O2/c1-24-15-4-2-13(3-5-15)16-12-22(11-8-17(20)23)18-14-6-9-21(10-7-14)19(16)18/h2-5,14,16,18-19H,6-12H2,1H3,(H2,20,23)/t16-,18+,19+/m0/s1
• InChIKey: YPQJTRUQVIKJCQ-QXAKKESOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propanamide
• IUPAC传统名: 3-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propanamide
• 别名: 3-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.415867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9566712
• LogD (pH = 7.4): -1.8262279
• Log P: 0.87753004
• 摩尔折射率: 94.1058 cm^3
• 极化性: 36.939056 Å^3
• 极化表面积: 58.8 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: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.01
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5