N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 351365
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(C1CCOCC1)N[C@H]1CN(C[C@@H]1C1CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H30N2O2/c25-22(16-7-9-26-10-8-16)23-21-14-24(13-20(21)15-5-6-15)19-11-17-3-1-2-4-18(17)12-19/h1-4,15-16,19-21H,5-14H2,(H,23,25)/t20-,21+/m1/s1
• InChIKey: OCVKAHWTGZKUPS-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.777103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.899244
• LogD (pH = 7.4): 0.4989961
• Log P: 2.4412153
• 摩尔折射率: 102.8102 cm^3
• 极化性: 40.14948 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.88
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4