methyl (2S)-1-[2-(4-{4-[(prop-2-en-1-yl)amino]piperidin-1-yl}phenyl)acetyl]pyrrolidine-2-carboxylate

• ChemBase编号: 324292
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)Cc2ccc(N3CCC(CC3)NCC=C)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: C=CCNC1CCN(CC1)c1ccc(cc1)CC(=O)N1CCC[C@H]1C(=O)OC
• InChI: InChI=1S/C22H31N3O3/c1-3-12-23-18-10-14-24(15-11-18)19-8-6-17(7-9-19)16-21(26)25-13-4-5-20(25)22(27)28-2/h3,6-9,18,20,23H,1,4-5,10-16H2,2H3/t20-/m0/s1
• InChIKey: ODWRJHPJWBEKDE-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[2-(4-{4-[(prop-2-en-1-yl)amino]piperidin-1-yl}phenyl)acetyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-(2-{4-[4-(prop-2-en-1-ylamino)piperidin-1-yl]phenyl}acetyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-({4-[4-(allylamino)-1-piperidinyl]phenyl}acetyl)-L-prolinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2329981
• LogD (pH = 7.4): -0.3066594
• Log P: 1.9760866
• 摩尔折射率: 110.8689 cm^3
• 极化性: 42.731 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7