4-cyano-N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 540620
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)Cc2cncnc2)(C#N)CCOCC1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cncnc1
• InChI: InChI=1S/C19H25N5O2/c20-12-19(3-5-26-6-4-19)18(25)23-17-11-24(10-16(17)15-1-2-15)9-14-7-21-13-22-8-14/h7-8,13,15-17H,1-6,9-11H2,(H,23,25)/t16-,17+/m1/s1
• InChIKey: WRBNGEXJWABELT-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: 4-cyano-N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]oxane-4-carboxamide
• 别名: 4-cyano-N-[(3R*,4S*)-4-cyclopropyl-1-(5-pyrimidinylmethyl)-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 6.6897025
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9516826
• LogD (pH = 7.4): -0.8222179
• Log P: -0.76673704
• 摩尔折射率: 96.9372 cm^3
• 极化性: 37.267685 Å^3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.34
• LOG S: -2.22
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5