N-tert-butyl-2-{4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]phenoxy}acetamide

• ChemBase编号: 454859
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C[C@H]2N[C@@H](CC1)CC2)Cc1ccc(OCC(=O)NC(C)(C)C)cc1
• Canonical SMILES: O=C(NC(C)(C)C)COc1ccc(cc1)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C20H31N3O2/c1-20(2,3)22-19(24)14-25-18-8-4-15(5-9-18)12-23-11-10-16-6-7-17(13-23)21-16/h4-5,8-9,16-17,21H,6-7,10-14H2,1-3H3,(H,22,24)/t16-,17+/m1/s1
• InChIKey: GICVWXDUORLZLF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-{4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]phenoxy}acetamide
• IUPAC传统名: N-tert-butyl-2-{4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]phenoxy}acetamide
• 别名: N-(tert-butyl)-2-{4-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylmethyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.9162035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2929766
• LogD (pH = 7.4): -1.3573163
• Log P: 1.7550107
• 摩尔折射率: 100.1752 cm^3
• 极化性: 39.588894 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.52
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6