(2S,4S)-4-amino-1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 700956
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1(C(=O)c2sc3c(c2)CCCCC3)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc2c(s1)CCCCC2)N)CC
• InChI: InChI=1S/C19H29N3O2S/c1-3-21(4-2)18(23)15-11-14(20)12-22(15)19(24)17-10-13-8-6-5-7-9-16(13)25-17/h10,14-15H,3-9,11-12,20H2,1-2H3/t14-,15-/m0/s1
• InChIKey: LIGHBSZNLJSPIP-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.39289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5310723
• LogD (pH = 7.4): 0.6710045
• Log P: 2.408565
• 摩尔折射率: 101.3001 cm^3
• 极化性: 38.741047 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.72
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4