4-cyano-N-[(3R,4S)-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 732737
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)Cc2cnccc2)CCC)(C#N)CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(C#N)CCOCC1)Cc1cccnc1
• InChI: InChI=1S/C20H28N4O2/c1-2-4-17-13-24(12-16-5-3-8-22-11-16)14-18(17)23-19(25)20(15-21)6-9-26-10-7-20/h3,5,8,11,17-18H,2,4,6-7,9-10,12-14H2,1H3,(H,23,25)/t17-,18-/m0/s1
• InChIKey: DQDKOTSNNRLBEQ-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.0102277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9916448
• LogD (pH = 7.4): 0.35957044
• Log P: 0.49944964
• 摩尔折射率: 99.9706 cm^3
• 极化性: 38.864956 Å^3
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.11
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 6