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

• ChemBase编号: 555352
• 分子式: C22H37N5OS
• 平均质量: 419.62708
• 单一同位素质量: 419.27188183
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2n(ccn2)C)C1)CC1CCCCC1
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1CC1CCCCC1)Sc1nccn1C
• InChI: InChI=1S/C22H37N5OS/c1-24-10-6-11-26(14-13-24)21(28)20-15-19(29-22-23-9-12-25(22)2)17-27(20)16-18-7-4-3-5-8-18/h9,12,18-20H,3-8,10-11,13-17H2,1-2H3/t19-,20+/m1/s1
• InChIKey: KHYDPOVSUZHTMP-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-(cyclohexylmethyl)-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-1-(cyclohexylmethyl)-4-[(1-methylimidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-1-(cyclohexylmethyl)-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): -2.6862328
• LogD (pH = 7.4): 0.7535079
• Log P: 2.4239674
• 摩尔折射率: 121.0088 cm^3
• 极化性: 47.19384 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: 3.5
• LOG S: -2.51
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5