4-cyano-N-[(3R,4S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 649944
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(n(cnc1)C)CN1C[C@@H]([C@@H](NC(=O)C2(C#N)CCOCC2)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1(CCOCC1)C#N)Cc1cncn1C)C
• InChI: InChI=1S/C19H29N5O2/c1-14(2)16-10-24(9-15-8-21-13-23(15)3)11-17(16)22-18(25)19(12-20)4-6-26-7-5-19/h8,13-14,16-17H,4-7,9-11H2,1-3H3,(H,22,25)/t16-,17+/m1/s1
• InChIKey: MRMRIBTYOPTHKF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-[(3R,4S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: 4-cyano-N-[(3R,4S)-4-isopropyl-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-yl]oxane-4-carboxamide
• 别名: 4-cyano-N-{(3R*,4S*)-4-isopropyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.084167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6204885
• LogD (pH = 7.4): -0.37182817
• Log P: 0.3474873
• 摩尔折射率: 99.8041 cm^3
• 极化性: 38.354515 Å^3
• 极化表面积: 83.18 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: 5
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.79
• 极化表面积: 83.18 Å^2
• 可自由旋转的化学键: 5