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

• ChemBase编号: 719809
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1)Cc1cnccc1
• Canonical SMILES: O=C(C1CCOCC1)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cccnc1
• InChI: InChI=1S/C19H27N3O2/c23-19(16-5-8-24-9-6-16)21-18-13-22(12-17(18)15-3-4-15)11-14-2-1-7-20-10-14/h1-2,7,10,15-18H,3-6,8-9,11-13H2,(H,21,23)/t17-,18+/m1/s1
• InChIKey: LINGTNKXPSHDDG-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.429296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7644228
• LogD (pH = 7.4): 0.009474019
• Log P: 0.835226
• 摩尔折射率: 92.9185 cm^3
• 极化性: 36.448677 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -1.76
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5