4-cyano-N-[(3R,4S)-1-(furan-2-ylmethyl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 841051
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)Cc2occc2)CCC)(C#N)CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(C#N)CCOCC1)Cc1ccco1
• InChI: InChI=1S/C19H27N3O3/c1-2-4-15-11-22(12-16-5-3-8-25-16)13-17(15)21-18(23)19(14-20)6-9-24-10-7-19/h3,5,8,15,17H,2,4,6-7,9-13H2,1H3,(H,21,23)/t15-,17-/m0/s1
• InChIKey: PPOKDHDDRQDFPD-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.9
• 极化表面积: 78.5 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 6.84979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7017005
• LogD (pH = 7.4): 0.5361345
• Log P: 0.6394971
• 摩尔折射率: 94.5184 cm^3
• 极化性: 36.645294 Å^3
• 极化表面积: 78.5 Å^2
• 可自由旋转的化学键: 6