2-butoxy-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 683382
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)COCCCC
• Canonical SMILES: CCCCOCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C21H30N2O3/c1-2-3-11-26-14-19(25)23-13-18(16-5-4-6-17(24)12-16)21-20(23)15-7-9-22(21)10-8-15/h4-6,12,15,18,20-21,24H,2-3,7-11,13-14H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: SEBNBPYIIXKRDC-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-butoxy-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-butoxy-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: 3-[(3R*,3aR*,7aR*)-1-(butoxyacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.460851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22556062
• LogD (pH = 7.4): 1.5294795
• Log P: 2.03038
• 摩尔折射率: 101.6155 cm^3
• 极化性: 39.794464 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.95
• LOG S: -3.75
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6