1-[(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-(propan-2-yl)pyrrolidine-2-carbonyl]-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase编号: 864207
• 分子式: C24H37FN4OS
• 平均质量: 448.6401832
• 单一同位素质量: 448.26721104
• SMILES: N1([C@H](C(=O)N2CCN(C3CCN(CC3)C)CC2)C[C@H](C1)Sc1ccc(F)cc1)C(C)C
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)[C@@H]1C[C@H](CN1C(C)C)Sc1ccc(cc1)F
• InChI: InChI=1S/C24H37FN4OS/c1-18(2)29-17-22(31-21-6-4-19(25)5-7-21)16-23(29)24(30)28-14-12-27(13-15-28)20-8-10-26(3)11-9-20/h4-7,18,20,22-23H,8-17H2,1-3H3/t22-,23+/m1/s1
• InChIKey: ONBIFDVKCIKEMF-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-(propan-2-yl)pyrrolidine-2-carbonyl]-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-[(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-isopropylpyrrolidine-2-carbonyl]-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 1-{(4R)-4-[(4-fluorophenyl)thio]-1-isopropyl-L-prolyl}-4-(1-methyl-4-piperidinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.721261
• LogD (pH = 7.4): 0.007316888
• Log P: 2.4031594
• 摩尔折射率: 127.9085 cm^3
• 极化性: 49.77213 Å^3
• 极化表面积: 30.03 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: 0
• Log P: 3.64
• LOG S: -1.31
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4