(3S,4S)-1-(1H-imidazol-4-ylmethyl)-4-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrrolidin-3-ol

• ChemBase编号: 389875
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: [C@@H]1(N2CCN(c3c(C)cccc3)CCC2)[C@H](CN(C1)Cc1nc[nH]c1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCN(CC1)c1ccccc1C)Cc1nc[nH]c1
• InChI: InChI=1S/C20H29N5O/c1-16-5-2-3-6-18(16)24-7-4-8-25(10-9-24)19-13-23(14-20(19)26)12-17-11-21-15-22-17/h2-3,5-6,11,15,19-20,26H,4,7-10,12-14H2,1H3,(H,21,22)/t19-,20-/m0/s1
• InChIKey: NFKGSWRGKRCSPL-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1H-imidazol-4-ylmethyl)-4-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(1H-imidazol-4-ylmethyl)-4-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(1H-imidazol-4-ylmethyl)-4-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 12.886232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0476694
• LogD (pH = 7.4): 0.106506765
• Log P: 1.4658171
• 摩尔折射率: 105.1713 cm^3
• 极化性: 40.271973 Å^3
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.11
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 4