1-[(2S,4R)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase编号: 850973
• 分子式: C26H33N3O4S
• 平均质量: 483.62292
• 单一同位素质量: 483.21917755
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc2c(c1)OCO2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C26H33N3O4S/c1-27-10-3-11-28(13-12-27)26(30)23-15-22(34-21-7-5-20(31-2)6-8-21)17-29(23)16-19-4-9-24-25(14-19)33-18-32-24/h4-9,14,22-23H,3,10-13,15-18H2,1-2H3/t22-,23+/m1/s1
• InChIKey: BAEBCWGLNKXGNH-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-1-(1,3-benzodioxol-5-ylmethyl)-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): -1.2057424
• LogD (pH = 7.4): 1.898556
• Log P: 2.7102635
• 摩尔折射率: 134.7817 cm^3
• 极化性: 52.846962 Å^3
• 极化表面积: 54.48 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: 6
• 质子供体: 0
• Log P: 3.67
• LOG S: -1.22
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 5