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

• ChemBase编号: 740032
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCC(=O)N
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCC(=O)N
• InChI: InChI=1S/C20H27N3O3/c1-26-15-4-2-13(3-5-15)16-12-23(18(25)7-6-17(21)24)19-14-8-10-22(11-9-14)20(16)19/h2-5,14,16,19-20H,6-12H2,1H3,(H2,21,24)/t16-,19+,20+/m0/s1
• InChIKey: CVIMDBCSEDICLD-PWIZWCRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.243137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.493203
• LogD (pH = 7.4): -0.7208667
• Log P: 0.21429107
• 摩尔折射率: 98.4863 cm^3
• 极化性: 38.54884 Å^3
• 极化表面积: 75.87 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: 1.02
• LOG S: -2.68
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5