1-[(2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase编号: 497109
• 分子式: C28H39N3O3S
• 平均质量: 497.69256
• 单一同位素质量: 497.27121312
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N1CCCN(CC1)C)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C28H39N3O3S/c1-20-16-27(34-5)21(2)15-22(20)18-31-19-25(35-24-9-7-23(33-4)8-10-24)17-26(31)28(32)30-12-6-11-29(3)13-14-30/h7-10,15-16,25-26H,6,11-14,17-19H2,1-5H3/t25-,26+/m1/s1
• InChIKey: RIMUBBNDHJDUKU-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-1-(4-methoxy-2,5-dimethylbenzyl)-4-[(4-methoxyphenyl)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): -0.5923535
• LogD (pH = 7.4): 2.7862992
• Log P: 3.9562016
• 摩尔折射率: 145.5604 cm^3
• 极化性: 56.43501 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.97
• LOG S: -3.1
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5