4-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 627125
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CCC(=O)N(C)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C21H29N3O3/c1-22(2)18(26)6-7-19(27)24-13-17(15-4-3-5-16(25)12-15)21-20(24)14-8-10-23(21)11-9-14/h3-5,12,14,17,20-21,25H,6-11,13H2,1-2H3/t17-,20+,21+/m0/s1
• InChIKey: ONCSRKFNIUPTDO-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.465014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.01053
• LogD (pH = 7.4): -0.24452914
• Log P: 0.33539233
• 摩尔折射率: 103.7974 cm^3
• 极化性: 40.316833 Å^3
• 极化表面积: 64.09 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: 0.85
• LOG S: -2.05
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4