N-[(3R,4S)-4-cyclopropyl-1-(6-cyclopropylpyrimidin-4-yl)pyrrolidin-3-yl]-3-(methylsulfanyl)propanamide

• ChemBase编号: 319947
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: N1(c2cc(C3CC3)ncn2)C[C@@H]([C@H](C1)NC(=O)CCSC)C1CC1
• Canonical SMILES: CSCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C18H26N4OS/c1-24-7-6-18(23)21-16-10-22(9-14(16)12-2-3-12)17-8-15(13-4-5-13)19-11-20-17/h8,11-14,16H,2-7,9-10H2,1H3,(H,21,23)/t14-,16+/m1/s1
• InChIKey: YXTJGZRKWXVTIK-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(6-cyclopropylpyrimidin-4-yl)pyrrolidin-3-yl]-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(6-cyclopropylpyrimidin-4-yl)pyrrolidin-3-yl]-3-(methylsulfanyl)propanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(6-cyclopropyl-4-pyrimidinyl)-3-pyrrolidinyl]-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.313357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1263878
• LogD (pH = 7.4): 2.433008
• Log P: 2.4387965
• 摩尔折射率: 98.2603 cm^3
• 极化性: 37.46453 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.82
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7