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

• ChemBase编号: 545415
• 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(c(OC)ccc1)OC
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N1CCCN(CC1)C)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C27H37N3O4S/c1-28-13-6-14-29(16-15-28)27(31)24-17-23(35-22-11-9-21(32-2)10-12-22)19-30(24)18-20-7-5-8-25(33-3)26(20)34-4/h5,7-12,23-24H,6,13-19H2,1-4H3/t23-,24+/m1/s1
• InChIKey: AOQJLBKBACIKIO-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-1-(2,3-dimethoxybenzyl)-4-[(4-methoxyphenyl)thio]-L-prolyl}-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0742095
• LogD (pH = 7.4): 1.9840401
• Log P: 2.7716875
• 摩尔折射率: 141.9412 cm^3
• 极化性: 55.419655 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.76
• LOG S: -1.79
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 5