3-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea

• ChemBase编号: 583438
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N1CCCC1)c1cc(c(NC(=O)NCC[C@H]2[C@H]3C=C[C@H](C3)C2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C(=O)N1CCCC1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C22H29N3O2/c1-15-12-19(21(26)25-10-2-3-11-25)6-7-20(15)24-22(27)23-9-8-18-14-16-4-5-17(18)13-16/h4-7,12,16-18H,2-3,8-11,13-14H2,1H3,(H2,23,24,27)/t16-,17+,18-/m1/s1
• InChIKey: ZHWCDYAWQQHNTF-FGTMMUONSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-N'-[2-methyl-4-(pyrrolidin-1-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.099962
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.103018
• LogD (pH = 7.4): 3.1030173
• Log P: 3.1030183
• 摩尔折射率: 110.182 cm^3
• 极化性: 40.60901 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.59
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5