1-methyl-4-[(2S,4R)-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carbonyl]-1,4-diazepane

• ChemBase编号: 339431
• 分子式: C20H33N5OS
• 平均质量: 391.57392
• 单一同位素质量: 391.2405817
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2n(ccn2)C)C1)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1C[C@@H](C[C@H]1C(=O)N1CCCN(CC1)C)Sc1nccn1C)\C
• InChI: InChI=1S/C20H33N5OS/c1-5-16(2)14-25-15-17(27-20-21-7-10-23(20)4)13-18(25)19(26)24-9-6-8-22(3)11-12-24/h5,7,10,17-18H,6,8-9,11-15H2,1-4H3/b16-5+/t17-,18+/m1/s1
• InChIKey: FJQPTHXHQITCAY-VUTNHFHASA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(2S,4R)-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-methyl-4-[(2S,4R)-1-[(2E)-2-methylbut-2-en-1-yl]-4-[(1-methylimidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-1,4-diazepane
• 别名: 1-methyl-4-{(4R)-1-[(2E)-2-methyl-2-buten-1-yl]-4-[(1-methyl-1H-imidazol-2-yl)thio]-L-prolyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3925173
• LogD (pH = 7.4): 0.8224943
• Log P: 1.6709303
• 摩尔折射率: 114.382 cm^3
• 极化性: 43.997986 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -1.8
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5