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

• ChemBase编号: 399213
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@@H](Sc2n(ccn2)C)C1)Cc1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CN1C[C@@H](C[C@H]1C(=O)N1CCOCC1)Sc1nccn1C)cccc2
• InChI: InChI=1S/C25H30N4O3S/c1-27-10-9-26-25(27)33-19-15-22(24(30)28-11-13-32-14-12-28)29(16-19)17-21-20-6-4-3-5-18(20)7-8-23(21)31-2/h3-10,19,22H,11-17H2,1-2H3/t19-,22+/m1/s1
• InChIKey: IOSRXYNCMINYRA-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,4R)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S,4R)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-[(1-methylimidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{(4R)-1-[(2-methoxy-1-naphthyl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)thio]-L-prolyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.40851203
• LogD (pH = 7.4): 2.1977034
• Log P: 2.740383
• 摩尔折射率: 130.9488 cm^3
• 极化性: 51.96584 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.42
• LOG S: -2.75
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5