methyl 3-{3-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]propanamido}thiophene-2-carboxylate

• ChemBase编号: 664412
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: c1(c(NC(=O)CCN2C[C@H]([C@@H](C2)N(C)C)C(C)C)ccs1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1NC(=O)CCN1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C18H29N3O3S/c1-12(2)13-10-21(11-15(13)20(3)4)8-6-16(22)19-14-7-9-25-17(14)18(23)24-5/h7,9,12-13,15H,6,8,10-11H2,1-5H3,(H,19,22)/t13-,15+/m0/s1
• InChIKey: MGXMFJMEJKNHPW-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{3-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]propanamido}thiophene-2-carboxylate
• IUPAC传统名: methyl 3-{3-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]propanamido}thiophene-2-carboxylate
• 别名: methyl 3-({3-[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]propanoyl}amino)-2-thiophenecarboxylate

理论计算性质

JChem

• Acid pKa: 11.75928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9073578
• LogD (pH = 7.4): 0.45708466
• Log P: 2.9663477
• 摩尔折射率: 102.1163 cm^3
• 极化性: 39.061363 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.18
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8