(3S,4S)-4-[4-(cyclopentylmethyl)piperazin-1-yl]-1-(4-methoxybenzoyl)pyrrolidin-3-ol

• ChemBase编号: 570549
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@H](N2CCN(CC3CCCC3)CC2)[C@H](C1)O
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)N1CCN(CC1)CC1CCCC1)O
• InChI: InChI=1S/C22H33N3O3/c1-28-19-8-6-18(7-9-19)22(27)25-15-20(21(26)16-25)24-12-10-23(11-13-24)14-17-4-2-3-5-17/h6-9,17,20-21,26H,2-5,10-16H2,1H3/t20-,21-/m0/s1
• InChIKey: HYKHGYCNBCFDGW-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[4-(cyclopentylmethyl)piperazin-1-yl]-1-(4-methoxybenzoyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-[4-(cyclopentylmethyl)piperazin-1-yl]-1-(4-methoxybenzoyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[4-(cyclopentylmethyl)-1-piperazinyl]-1-(4-methoxybenzoyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2708573
• LogD (pH = 7.4): 0.34318984
• Log P: 1.9069529
• 摩尔折射率: 110.2699 cm^3
• 极化性: 42.945663 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.05
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4