2-{[(3R,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(2,4-dimethoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl}pyrimidine

• ChemBase编号: 534575
• 分子式: C33H45N5O3S
• 平均质量: 591.8071
• 单一同位素质量: 591.32431133
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@H](C1)Sc1ncccn1)Cc1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1C[C@@H](C[C@H]1C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)Sc1ncccn1
• InChI: InChI=1S/C33H45N5O3S/c1-21-29(40-2)6-5-24(31(21)41-3)19-38-20-27(42-33-34-7-4-8-35-33)18-28(38)32(39)37-11-9-36(10-12-37)30-25-14-22-13-23(16-25)17-26(30)15-22/h4-8,22-23,25-28,30H,9-20H2,1-3H3/t22?,23?,25?,26?,27-,28+,30?/m1/s1
• InChIKey: LVKOKUAKZBSRSQ-UXAZTYALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.10782307
• LogD (pH = 7.4): 2.8684971
• Log P: 4.3138986
• 摩尔折射率: 167.7143 cm^3
• 极化性: 65.46067 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.55
• LOG S: -4.21
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6