1-{2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-3,3-dimethylurea

• ChemBase编号: 596155
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CNC(=O)N(C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C20H30N4O3/c1-22(2)20(26)21-10-19(25)24-13-16-4-7-17(24)14-23(12-16)11-15-5-8-18(27-3)9-6-15/h5-6,8-9,16-17H,4,7,10-14H2,1-3H3,(H,21,26)/t16-,17+/m0/s1
• InChIKey: CJQHPJIVLCGCTK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-3,3-dimethylurea
• IUPAC传统名: 1-{2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-3,3-dimethylurea
• 别名: N'-{2-[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-N,N-dimethylurea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.986936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3535268
• LogD (pH = 7.4): -0.5853597
• Log P: 0.40959474
• 摩尔折射率: 104.4802 cm^3
• 极化性: 40.414932 Å^3
• 极化表面积: 65.12 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: 1.54
• LOG S: -3.25
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5