1-methyl-4-[(2S,4R)-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carbonyl]-1,4-diazepane

• ChemBase编号: 506654
• 分子式: C25H37N5O4S
• 平均质量: 503.65738
• 单一同位素质量: 503.25662569
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2n(ccn2)C)C1)Cc1c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1CN1C[C@@H](C[C@H]1C(=O)N1CCCN(CC1)C)Sc1nccn1C)OC
• InChI: InChI=1S/C25H37N5O4S/c1-27-8-6-9-29(12-11-27)24(31)20-14-19(35-25-26-7-10-28(25)2)17-30(20)16-18-13-22(33-4)23(34-5)15-21(18)32-3/h7,10,13,15,19-20H,6,8-9,11-12,14,16-17H2,1-5H3/t19-,20+/m1/s1
• InChIKey: DYDWBFITMCELFQ-UXHICEINSA-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-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-methyl-4-[(2S,4R)-4-[(1-methylimidazol-2-yl)sulfanyl]-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carbonyl]-1,4-diazepane
• 别名: 1-methyl-4-[(4R)-4-[(1-methyl-1H-imidazol-2-yl)thio]-1-(2,4,5-trimethoxybenzyl)-L-prolyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.005599
• LogD (pH = 7.4): 0.8693543
• Log P: 1.5611435
• 摩尔折射率: 139.266 cm^3
• 极化性: 54.03256 Å^3
• 极化表面积: 72.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.08
• LOG S: -1.48
• 极化表面积: 72.3 Å^2
• 可自由旋转的化学键: 5