(2S,4S)-4-amino-N,N-diethyl-1-[(2-methyl-1-benzothiophen-3-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 849775
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: c1(c(sc2c1cccc2)C)CN1[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1c(C)sc2c1cccc2)N)CC
• InChI: InChI=1S/C19H27N3OS/c1-4-21(5-2)19(23)17-10-14(20)11-22(17)12-16-13(3)24-18-9-7-6-8-15(16)18/h6-9,14,17H,4-5,10-12,20H2,1-3H3/t14-,17-/m0/s1
• InChIKey: SBRJXMQXYGEVMG-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[(2-methyl-1-benzothiophen-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[(2-methyl-1-benzothiophen-3-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-[(2-methyl-1-benzothien-3-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1473223
• LogD (pH = 7.4): 0.6231072
• Log P: 2.6317112
• 摩尔折射率: 100.4562 cm^3
• 极化性: 40.21409 Å^3
• 极化表面积: 49.57 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: 3
• Log P: 3.5
• LOG S: -4.71
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5
• 质子供体: 1