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

• ChemBase编号: 498300
• 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(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1C[C@@H](C[C@H]1C(=O)N1CCOCC1)Sc1nccn1C
• 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(17-19)16-18-7-8-23(31-2)21-6-4-3-5-20(18)21/h3-10,19,22H,11-17H2,1-2H3/t19-,22+/m1/s1
• InChIKey: QQBULKYHJHSPMF-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(1-methylimidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{(4R)-1-[(4-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): 0.25530788
• LogD (pH = 7.4): 2.0732691
• Log P: 2.740383
• 摩尔折射率: 130.9488 cm^3
• 极化性: 51.96941 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: -3.2
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5