N-[(3R,4S)-4-cyclopropyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide

• ChemBase编号: 725547
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: C1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)Cc2nc(cs2)C)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1scc(n1)C
• InChI: InChI=1S/C18H27N3O2S/c1-12-10-24-16(19-12)9-21-7-14(13-3-4-13)15(8-21)20-17(22)18(5-6-18)11-23-2/h10,13-15H,3-9,11H2,1-2H3,(H,20,22)/t14-,15+/m1/s1
• InChIKey: DWEQRIHQVMTRDS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-pyrrolidinyl}-1-(methoxymethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.212961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.648344
• LogD (pH = 7.4): 0.9190827
• Log P: 1.193388
• 摩尔折射率: 93.8777 cm^3
• 极化性: 36.90575 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.18
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7