1-[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase编号: 827049
• 分子式: C22H30FN5OS
• 平均质量: 431.5699032
• 单一同位素质量: 431.21550983
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2n(ccn2)C)C1)Cc1ccc(F)cc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)F)Sc1nccn1C
• InChI: InChI=1S/C22H30FN5OS/c1-25-9-3-10-27(13-12-25)21(29)20-14-19(30-22-24-8-11-26(22)2)16-28(20)15-17-4-6-18(23)7-5-17/h4-8,11,19-20H,3,9-10,12-16H2,1-2H3/t19-,20+/m1/s1
• InChIKey: PYAUOFYZCCRALZ-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-1-(4-fluorobenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.659632
• LogD (pH = 7.4): 1.4332961
• Log P: 2.1768591
• 摩尔折射率: 120.0928 cm^3
• 极化性: 46.12457 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.31
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5