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

• ChemBase编号: 863379
• 分子式: C26H35N3O3S
• 平均质量: 469.6394
• 单一同位素质量: 469.239913
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N1CCCN(CC1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H35N3O3S/c1-27-12-5-13-28(15-14-27)26(30)25-17-24(33-23-10-8-21(31-2)9-11-23)19-29(25)18-20-6-4-7-22(16-20)32-3/h4,6-11,16,24-25H,5,12-15,17-19H2,1-3H3/t24-,25+/m1/s1
• InChIKey: QOHNNJUCXUBXJB-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-1-(3-methoxybenzyl)-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): -1.264179
• LogD (pH = 7.4): 1.9935993
• Log P: 2.9293587
• 摩尔折射率: 135.478 cm^3
• 极化性: 52.903625 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: 4.03
• LOG S: -1.74
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5