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

• ChemBase编号: 460481
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C19H27N3O/c1-13(2)17-11-22(12-18(17)20-14(3)23)10-16-9-15-7-5-6-8-19(15)21(16)4/h5-9,13,17-18H,10-12H2,1-4H3,(H,20,23)/t17-,18+/m0/s1
• InChIKey: XIOUDPUFWFMDSJ-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.13258
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7178245
• LogD (pH = 7.4): 0.97374505
• Log P: 2.3380578
• 摩尔折射率: 93.9876 cm^3
• 极化性: 37.75364 Å^3
• 极化表面积: 37.27 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: 2
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.48
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4