1-(adamantan-2-yl)-4-[(2S,4S)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperazine

• ChemBase编号: 547718
• 分子式: C33H41ClN4OS
• 平均质量: 577.22284
• 单一同位素质量: 576.26896063
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@@H](C1)Sc1ncccc1)C/C(=C/c1ccccc1)/Cl
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1C[C@H](C[C@H]1C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)Sc1ccccn1
• InChI: InChI=1S/C33H41ClN4OS/c34-28(19-23-6-2-1-3-7-23)21-38-22-29(40-31-8-4-5-9-35-31)20-30(38)33(39)37-12-10-36(11-13-37)32-26-15-24-14-25(17-26)18-27(32)16-24/h1-9,19,24-27,29-30,32H,10-18,20-22H2/b28-19-/t24?,25?,26?,27?,29-,30-,32?/m0/s1
• InChIKey: GOTJCWCVDFIFPU-TWCJHMAHSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-2-yl)-4-[(2S,4S)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperazine
• IUPAC传统名: 1-(adamantan-2-yl)-4-[(2S,4S)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperazine
• 别名: 1-(2-adamantyl)-4-[(4S)-1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-(2-pyridinylthio)-L-prolyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9469929
• LogD (pH = 7.4): 4.1911097
• Log P: 5.5840077
• 摩尔折射率: 166.3278 cm^3
• 极化性: 64.88179 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 7.26
• LOG S: -5.16
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7