N-[(3S,4R)-1-[(1-ethyl-1H-indol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 467741
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)C(C)C)Cc1c2ccn(c2ccc1)CC
• Canonical SMILES: CCn1ccc2c1cccc2CN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C20H29N3O/c1-5-23-10-9-17-16(7-6-8-20(17)23)11-22-12-18(14(2)3)19(13-22)21-15(4)24/h6-10,14,18-19H,5,11-13H2,1-4H3,(H,21,24)/t18-,19+/m0/s1
• InChIKey: NWYDTEUBOSVNRH-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(1-ethyl-1H-indol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(1-ethylindol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(1-ethyl-1H-indol-4-yl)methyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.00367
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.57518625
• LogD (pH = 7.4): 0.80211055
• Log P: 2.7748647
• 摩尔折射率: 98.8587 cm^3
• 极化性: 39.59934 Å^3
• 极化表面积: 37.27 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: 2.86
• LOG S: -4.03
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5