{2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}urea

• ChemBase编号: 370472
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CNC(=O)N
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CNC(=O)N
• InChI: InChI=1S/C19H26N4O3/c1-26-14-4-2-12(3-5-14)15-11-23(16(24)10-21-19(20)25)17-13-6-8-22(9-7-13)18(15)17/h2-5,13,15,17-18H,6-11H2,1H3,(H3,20,21,25)/t15-,17+,18+/m0/s1
• InChIKey: OXOPHJQJLBGYLL-CGTJXYLNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9265134
• LogD (pH = 7.4): -1.1531636
• Log P: -0.24245784
• 摩尔折射率: 97.251 cm^3
• 极化性: 37.85656 Å^3
• 极化表面积: 87.9 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: 2
• Log P: 0.86
• LOG S: -2.55
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4