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

• ChemBase编号: 344676
• 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)c1cc(OC)ccc1)N1CCC2CC1)C(=O)CNC(=O)N
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CNC(=O)N
• InChI: InChI=1S/C19H26N4O3/c1-26-14-4-2-3-13(9-14)15-11-23(16(24)10-21-19(20)25)17-12-5-7-22(8-6-12)18(15)17/h2-4,9,12,15,17-18H,5-8,10-11H2,1H3,(H3,20,21,25)/t15-,17-,18-/m1/s1
• InChIKey: XBTYACZETZHOCZ-KBAYOESNSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethylurea
• 别名: N-{2-[(2R*,3S*,6R*)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.796255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7386851
• LogD (pH = 7.4): -0.97146523
• Log P: -0.24245784
• 摩尔折射率: 97.251 cm^3
• 极化性: 37.856583 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