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

• ChemBase编号: 839082
• 分子式: C27H37N3O4S
• 平均质量: 499.66538
• 单一同位素质量: 499.25047768
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N1CCCN(CC1)C)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C27H37N3O4S/c1-28-12-5-13-29(15-14-28)27(31)25-17-24(35-23-9-6-21(32-2)7-10-23)19-30(25)18-20-16-22(33-3)8-11-26(20)34-4/h6-11,16,24-25H,5,12-15,17-19H2,1-4H3/t24-,25+/m1/s1
• InChIKey: RMWOMQUSMMNNGY-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-1-(2,5-dimethoxybenzyl)-4-[(4-methoxyphenyl)thio]-L-prolyl}-4-methyl-1,4-diazepane

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.11
• LOG S: -1.83
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.0440089
• LogD (pH = 7.4): 1.9935899
• Log P: 2.7716875
• 摩尔折射率: 141.9412 cm^3
• 极化性: 55.417194 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 6