1-[(2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase编号: 404724
• 分子式: C26H37N5O3S
• 平均质量: 499.66868
• 单一同位素质量: 499.26171107
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)CN1C[C@@H](C[C@H]1C(=O)N1CCCN(CC1)C)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C26H37N5O3S/c1-18-14-19(2)28-26(27-18)35-21-15-22(25(32)30-11-7-10-29(3)12-13-30)31(17-21)16-20-8-6-9-23(33-4)24(20)34-5/h6,8-9,14,21-22H,7,10-13,15-17H2,1-5H3/t21-,22+/m1/s1
• InChIKey: PFNFSBPETGEMQS-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-1-(2,3-dimethoxybenzyl)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-L-prolyl}-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.4735591
• LogD (pH = 7.4): 1.2567354
• Log P: 1.9473747
• 摩尔折射率: 141.2713 cm^3
• 极化性: 54.677666 Å^3
• 极化表面积: 71.03 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: 7
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.21
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5