1-[(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase编号: 763045
• 分子式: C25H32ClN3O2S
• 平均质量: 474.05848
• 单一同位素质量: 473.19037596
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1cccc(c1)Cl)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C25H32ClN3O2S/c1-27-11-4-12-28(14-13-27)25(30)24-16-23(32-22-9-7-21(31-2)8-10-22)18-29(24)17-19-5-3-6-20(26)15-19/h3,5-10,15,23-24H,4,11-14,16-18H2,1-2H3/t23-,24+/m1/s1
• InChIKey: YXJWZOXWXHSILI-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-1-(3-chlorobenzyl)-4-[(4-methoxyphenyl)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): -0.10807093
• LogD (pH = 7.4): 2.9180107
• Log P: 3.6910746
• 摩尔折射率: 133.8196 cm^3
• 极化性: 52.244495 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 4.82
• LOG S: -2.73
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5