N-[(3R,4S)-1-cyclopentanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-2-(2,3-dihydro-1H-indol-1-yl)acetamide

• ChemBase编号: 761933
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]([C@H](C1)NC(=O)CN1c2c(CC1)cccc2)C1CC1
• Canonical SMILES: O=C(CN1CCc2c1cccc2)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C23H31N3O2/c27-22(15-25-12-11-17-5-3-4-8-21(17)25)24-20-14-26(13-19(20)16-9-10-16)23(28)18-6-1-2-7-18/h3-5,8,16,18-20H,1-2,6-7,9-15H2,(H,24,27)/t19-,20+/m1/s1
• InChIKey: GJHIYOPNCLREFT-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cyclopentanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-2-(2,3-dihydro-1H-indol-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-cyclopentanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-2-(2,3-dihydroindol-1-yl)acetamide
• 别名: N-[(3R*,4S*)-1-(cyclopentylcarbonyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2,3-dihydro-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.541058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6257539
• LogD (pH = 7.4): 2.6257546
• Log P: 2.6257546
• 摩尔折射率: 109.8216 cm^3
• 极化性: 42.198277 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.18
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5