N-[(3R,4S)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 479273
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(ncc(s1)CN1C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1CCC1)Cc1cnc(s1)N(C)C)C
• InChI: InChI=1S/C18H30N4OS/c1-12(2)15-10-22(9-14-8-19-18(24-14)21(3)4)11-16(15)20-17(23)13-6-5-7-13/h8,12-13,15-16H,5-7,9-11H2,1-4H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: QRWMSRSSZAZWGX-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[(3R,4S)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-isopropylpyrrolidin-3-yl]cyclobutanecarboxamide
• 别名: N-((3R*,4S*)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-isopropyl-3-pyrrolidinyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.489867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34455633
• LogD (pH = 7.4): 2.1164942
• Log P: 2.9035096
• 摩尔折射率: 99.0215 cm^3
• 极化性: 38.140636 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.83
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6