3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 482465
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(c(N2CCCC2)cccc1NC(=O)NCC1CN(CC1)CCCOC)C
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C21H34N4O2/c1-17-19(7-5-8-20(17)25-11-3-4-12-25)23-21(26)22-15-18-9-13-24(16-18)10-6-14-27-2/h5,7-8,18H,3-4,6,9-16H2,1-2H3,(H2,22,23,26)
• InChIKey: YATSOPGBVKPGOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea
• 别名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-N'-(2-methyl-3-pyrrolidin-1-ylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.665044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1996369
• LogD (pH = 7.4): 0.18183784
• Log P: 2.2257285
• 摩尔折射率: 112.9834 cm^3
• 极化性: 42.106514 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8