N-[(3S,4R)-4-(propan-2-yl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 333200
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C21H29N3O2/c1-11(2)16-9-24(10-17(16)22-15(6)25)21(26)20-14(5)18-12(3)7-8-13(4)19(18)23-20/h7-8,11,16-17,23H,9-10H2,1-6H3,(H,22,25)/t16-,17+/m0/s1
• InChIKey: YZBFODJJXHNKAL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(propan-2-yl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.191312
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0112414
• LogD (pH = 7.4): 3.0112414
• Log P: 3.0112414
• 摩尔折射率: 104.5436 cm^3
• 极化性: 40.720078 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.14
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3