4-cyano-N-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 864900
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)CCOC)c2ccccc2)(C#N)CCOCC1
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)c1ccccc1)NC(=O)C1(CCOCC1)C#N
• InChI: InChI=1S/C20H27N3O3/c1-25-12-9-23-13-17(16-5-3-2-4-6-16)18(14-23)22-19(24)20(15-21)7-10-26-11-8-20/h2-6,17-18H,7-14H2,1H3,(H,22,24)/t17-,18+/m1/s1
• InChIKey: ABPYMUAHFJUGPA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: 4-cyano-N-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]oxane-4-carboxamide
• 别名: 4-cyano-N-[(3R*,4S*)-1-(2-methoxyethyl)-4-phenyl-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.105779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3221262
• LogD (pH = 7.4): 0.09005291
• Log P: 0.21332502
• 摩尔折射率: 99.4514 cm^3
• 极化性: 38.619442 Å^3
• 极化表面积: 74.59 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: 0.61
• LOG S: -2.59
• 极化表面积: 74.59 Å^2
• 可自由旋转的化学键: 6