2-cyclopropyl-N-({1-[(1,5-dimethyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 690733
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)CN1CC(CNC(=O)CC2CC2)CC1
• Canonical SMILES: O=C(CC1CC1)NCC1CCN(C1)Cc1cc2c(n1C)ccc(c2)C
• InChI: InChI=1S/C21H29N3O/c1-15-3-6-20-18(9-15)11-19(23(20)2)14-24-8-7-17(13-24)12-22-21(25)10-16-4-5-16/h3,6,9,11,16-17H,4-5,7-8,10,12-14H2,1-2H3,(H,22,25)
• InChIKey: PABNWWDTSQIWEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-({1-[(1,5-dimethyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-cyclopropyl-N-({1-[(1,5-dimethylindol-2-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: 2-cyclopropyl-N-({1-[(1,5-dimethyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.08349
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.3878998
• LogD (pH = 7.4): 1.2715349
• Log P: 2.726514
• 摩尔折射率: 102.4207 cm^3
• 极化性: 40.62567 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.8
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 6