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

• ChemBase编号: 717006
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CN(CCOC)C
• Canonical SMILES: COCCN(CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O)C
• InChI: InChI=1S/C21H31N3O3/c1-22(10-11-27-2)14-19(26)24-13-18(16-4-3-5-17(25)12-16)21-20(24)15-6-8-23(21)9-7-15/h3-5,12,15,18,20-21,25H,6-11,13-14H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: DGBWJJNSIVUZLG-CEWLAPEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.466409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0601308
• LogD (pH = 7.4): 0.008382398
• Log P: 0.7106266
• 摩尔折射率: 105.761 cm^3
• 极化性: 41.322083 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.17
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6