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

• ChemBase编号: 780860
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(n(ccn1)C)CN1C[C@@H]([C@@H](NC(=O)C2(C#N)CCOCC2)C1)C(C)C
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1nccn1C
• InChI: InChI=1S/C19H29N5O2/c1-14(2)15-10-24(12-17-21-6-7-23(17)3)11-16(15)22-18(25)19(13-20)4-8-26-9-5-19/h6-7,14-16H,4-5,8-12H2,1-3H3,(H,22,25)/t15-,16+/m1/s1
• InChIKey: VFVCBKJVMLNERZ-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.979439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85547084
• LogD (pH = 7.4): 0.23676446
• Log P: 0.5006526
• 摩尔折射率: 99.2536 cm^3
• 极化性: 38.355347 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: 0.2
• LOG S: -3.57
• 极化表面积: 83.18 Å^2
• 可自由旋转的化学键: 5