1-[(2S,4S)-1-[(2,5-difluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase编号: 858845
• 分子式: C29H38F2N4O2S
• 平均质量: 544.6994264
• 单一同位素质量: 544.26835392
• SMILES: N1([C@H](C(=O)N2CCN(C3CCN(CC3)C)CC2)C[C@@H](C1)Sc1ccc(cc1)OC)Cc1c(ccc(c1)F)F
• Canonical SMILES: COc1ccc(cc1)S[C@H]1C[C@H](N(C1)Cc1cc(F)ccc1F)C(=O)N1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C29H38F2N4O2S/c1-32-11-9-23(10-12-32)33-13-15-34(16-14-33)29(36)28-18-26(38-25-6-4-24(37-2)5-7-25)20-35(28)19-21-17-22(30)3-8-27(21)31/h3-8,17,23,26,28H,9-16,18-20H2,1-2H3/t26-,28-/m0/s1
• InChIKey: GWWBVPVFEXENJD-XCZPVHLTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4S)-1-[(2,5-difluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-[(2S,4S)-1-[(2,5-difluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 1-{(4S)-1-(2,5-difluorobenzyl)-4-[(4-methoxyphenyl)thio]-L-prolyl}-4-(1-methyl-4-piperidinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4767387
• LogD (pH = 7.4): 1.5510539
• Log P: 3.3392801
• 摩尔折射率: 150.0333 cm^3
• 极化性: 57.864567 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.53
• LOG S: -2.37
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6