1-[3-(cyclopentyloxy)phenyl]-3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]urea

• ChemBase编号: 649773
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OC)Nc1cc(OC2CCCC2)ccc1
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1cccc(c1)OC1CCCC1)C
• InChI: InChI=1S/C18H27N3O3/c1-21-11-16(17(12-21)23-2)20-18(22)19-13-6-5-9-15(10-13)24-14-7-3-4-8-14/h5-6,9-10,14,16-17H,3-4,7-8,11-12H2,1-2H3,(H2,19,20,22)/t16-,17-/m0/s1
• InChIKey: OXGPWDZRYXLGNO-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopentyloxy)phenyl]-3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]urea
• IUPAC传统名: 1-[3-(cyclopentyloxy)phenyl]-3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]urea
• 别名: N-[3-(cyclopentyloxy)phenyl]-N'-[(3S*,4S*)-4-methoxy-1-methylpyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.113352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.04775334
• LogD (pH = 7.4): 1.7496916
• Log P: 2.2177956
• 摩尔折射率: 93.8048 cm^3
• 极化性: 36.20139 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 2.57
• LOG S: -3.83
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5