1-methyl-4-[(2S,4R)-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carbonyl]-1,4-diazepane

• ChemBase编号: 502912
• 分子式: C25H35N5O2S
• 平均质量: 469.6427
• 单一同位素质量: 469.25114639
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2n(ccn2)C)C1)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)N1CCCN(CC1)C)Sc1nccn1C
• InChI: InChI=1S/C25H35N5O2S/c1-4-16-32-23-9-6-5-8-20(23)18-30-19-21(33-25-26-10-13-28(25)3)17-22(30)24(31)29-12-7-11-27(2)14-15-29/h4-6,8-10,13,21-22H,1,7,11-12,14-19H2,2-3H3/t21-,22+/m1/s1
• InChIKey: ROTKVCFJOARZRG-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(2S,4R)-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-methyl-4-[(2S,4R)-4-[(1-methylimidazol-2-yl)sulfanyl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carbonyl]-1,4-diazepane
• 别名: 1-{(4R)-1-[2-(allyloxy)benzyl]-4-[(1-methyl-1H-imidazol-2-yl)thio]-L-prolyl}-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2866209
• LogD (pH = 7.4): 1.8230509
• Log P: 2.6077359
• 摩尔折射率: 135.5023 cm^3
• 极化性: 52.424534 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.29
• LOG S: -2.4
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 8