N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 444026
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: c1(nc(sc1)C)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCOC
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C15H23N3O2S/c1-10-16-14(9-21-10)15(19)17-13-8-18(5-6-20-2)7-12(13)11-3-4-11/h9,11-13H,3-8H2,1-2H3,(H,17,19)/t12-,13+/m1/s1
• InChIKey: RIHQJFSXEWQLGV-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-methoxyethyl)-3-pyrrolidinyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.741136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8405108
• LogD (pH = 7.4): -0.06907002
• Log P: 0.8823263
• 摩尔折射率: 82.7032 cm^3
• 极化性: 31.926136 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.03
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6