2-{[(3S,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]sulfanyl}-4-methylpyrimidine

• ChemBase编号: 395458
• 分子式: C31H40ClN5OS
• 平均质量: 566.2002
• 单一同位素质量: 565.26420961
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@@H](C1)Sc1nc(ccn1)C)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)Sc1nccc(n1)C
• InChI: InChI=1S/C31H40ClN5OS/c1-20-5-6-33-31(34-20)39-27-17-28(37(19-27)18-21-3-2-4-26(32)16-21)30(38)36-9-7-35(8-10-36)29-24-12-22-11-23(14-24)15-25(29)13-22/h2-6,16,22-25,27-29H,7-15,17-19H2,1H3/t22?,23?,24?,25?,27-,28-,29?/m0/s1
• InChIKey: UQHAQILZMCLLIY-WEDAZTSRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]sulfanyl}-4-methylpyrimidine
• IUPAC传统名: 2-{[(3S,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]sulfanyl}-4-methylpyrimidine
• 别名: 2-{[(3S,5S)-5-{[4-(2-adamantyl)-1-piperazinyl]carbonyl}-1-(3-chlorobenzyl)-3-pyrrolidinyl]thio}-4-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.78950113
• LogD (pH = 7.4): 3.4254801
• Log P: 4.8512344
• 摩尔折射率: 159.143 cm^3
• 极化性: 62.284027 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 6.25
• LOG S: -4.74
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6