2-{[(2S,4S)-2-[4-(adamantan-2-yl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidin-1-yl]methyl}-4-methoxyphenol

• ChemBase编号: 428474
• 分子式: C34H45N3O4S
• 平均质量: 591.8038
• 单一同位素质量: 591.31307794
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@@H](C1)Sc1ccc(cc1)OC)Cc1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@H](C[C@H]1C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)Sc1ccc(cc1)OC)O
• InChI: InChI=1S/C34H45N3O4S/c1-40-27-3-6-29(7-4-27)42-30-19-31(37(21-30)20-26-18-28(41-2)5-8-32(26)38)34(39)36-11-9-35(10-12-36)33-24-14-22-13-23(16-24)17-25(33)15-22/h3-8,18,22-25,30-31,33,38H,9-17,19-21H2,1-2H3/t22?,23?,24?,25?,30-,31-,33?/m0/s1
• InChIKey: STGSYTGVMCEKRA-JBZQRYMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.361713
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6327482
• LogD (pH = 7.4): 2.756354
• Log P: 4.2432055
• 摩尔折射率: 168.0437 cm^3
• 极化性: 66.05157 Å^3
• 极化表面积: 65.48 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: 6
• 质子供体: 1
• Log P: 6.44
• LOG S: -4.36
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 6